5-[[(2R)-1-[4-(diaminomethylideneamino)butylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-2,2-dimethyl-5-oxopentanoic acid;4-[[(2R)-1-[4-(diaminomethylideneamino)butylamino]-1-oxo-3-phenylpropan-2-yl]amino]-2,2-dimethyl-4-oxobutanoic acid;1-[2-[[(2R)-1-[4-(diaminomethylideneamino)butylamino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]cyclopropane-1-carboxylic acid;5-[[2-[4-(diaminomethylideneamino)butylcarbamoyl]-1,3-dihydroinden-2-yl]amino]-2,2-dimethyl-5-oxopentanoic acid

C89H130N20O16 — CID 159817947

IUPAC5-[[(2R)-1-[4-(diaminomethylideneamino)butylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-2,2-dimethyl-5-oxopentanoic acid;4-[[(2R)-1-[4-(diaminomethylideneamino)butylamino]-1-oxo-3-phenylpropan-2-yl]amino]-2,2-dimethyl-4-oxobutanoic acid;1-[2-[[(2R)-1-[4-(diaminomethylideneamino)butylamino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]cyclopropane-1-carboxylic acid;5-[[2-[4-(diaminomethylideneamino)butylcarbamoyl]-1,3-dihydroinden-2-yl]amino]-2,2-dimethyl-5-oxopentanoic acid
SMILESCC(C)(CC(=O)N[C@H](Cc1ccccc1)C(=O)NCCCCN=C(N)N)C(=O)O.CC(C)(CCC(=O)NC1(C(=O)NCCCCN=C(N)N)Cc2ccccc2C1)C(=O)O.CC(C)(CCC(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)NCCCCN=C(N)N)C(=O)O.NC(N)=NCCCCNC(=O)[C@@H](Cc1ccccc1)NC(=O)CC1(C(=O)O)CC1
InChIInChI=1S/C27H37N5O4.C22H33N5O4.C20H29N5O4.C20H31N5O4/c1-27(2,25(35)36)15-14-23(33)32-22(24(34)30-16-6-7-17-31-26(28)29)18-19-10-12-21(13-11-19)20-8-4-3-5-9-20;1-21(2,19(30)31)10-9-17(28)27-22(13-15-7-3-4-8-16(15)14-22)18(29)25-11-5-6-12-26-20(23)24;21-19(22)24-11-5-4-10-23-17(27)15(12-14-6-2-1-3-7-14)25-16(26)13-20(8-9-20)18(28)29;1-20(2,18(28)29)13-16(26)25-15(12-14-8-4-3-5-9-14)17(27)23-10-6-7-11-24-19(21)22/h3-5,8-13,22H,6-7,14-18H2,1-2H3,(H,30,34)(H,32,33)(H,35,36)(H4,28,29,31);3-4,7-8H,5-6,9-14H2,1-2H3,(H,25,29)(H,27,28)(H,30,31)(H4,23,24,26);1-3,6-7,15H,4-5,8-13H2,(H,23,27)(H,25,26)(H,28,29)(H4,21,22,24);3-5,8-9,15H,6-7,10-13H2,1-2H3,(H,23,27)(H,25,26)(H,28,29)(H4,21,22,24)/t22-;;2*15-/m1.11/s1
InChIKeyNLWACBHQGVHPIN-QWEYDIBOSA-N
MW1736.14 g/mol
LogP3.67
Rot. Bonds49

About 5-[[(2R)-1-[4-(diaminomethylideneamino)butylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-2,2-dimethyl-5-oxopentanoic acid;4-[[(2R)-1-[4-(diaminomethylideneamino)butylamino]-1-oxo-3-phenylpropan-2-yl]amino]-2,2-dimethyl-4-oxobutanoic acid;1-[2-[[(2R)-1-[4-(diaminomethylideneamino)butylamino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]cyclopropane-1-carboxylic acid;5-[[2-[4-(diaminomethylideneamino)butylcarbamoyl]-1,3-dihydroinden-2-yl]amino]-2,2-dimethyl-5-oxopentanoic acid

5-[[(2R)-1-[4-(diaminomethylideneamino)butylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-2,2-dimethyl-5-oxopentanoic acid;4-[[(2R)-1-[4-(diaminomethylideneamino)butylamino]-1-oxo-3-phenylpropan-2-yl]amino]-2,2-dimethyl-4-oxobutanoic acid;1-[2-[[(2R)-1-[4-(diaminomethylideneamino)butylamino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]cyclopropane-1-carboxylic acid;5-[[2-[4-(diaminomethylideneamino)butylcarbamoyl]-1,3-dihydroinden-2-yl]amino]-2,2-dimethyl-5-oxopentanoic acid (PubChem CID 159817947) has the molecular formula C89H130N20O16 and a molecular weight of 1736.14 g/mol. Its IUPAC name is 5-[[(2R)-1-[4-(diaminomethylideneamino)butylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-2,2-dimethyl-5-oxopentanoic acid;4-[[(2R)-1-[4-(diaminomethylideneamino)butylamino]-1-oxo-3-phenylpropan-2-yl]amino]-2,2-dimethyl-4-oxobutanoic acid;1-[2-[[(2R)-1-[4-(diaminomethylideneamino)butylamino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]cyclopropane-1-carboxylic acid;5-[[2-[4-(diaminomethylideneamino)butylcarbamoyl]-1,3-dihydroinden-2-yl]amino]-2,2-dimethyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[[(2R)-1-[4-(diaminomethylideneamino)butylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-2,2-dimethyl-5-oxopentanoic acid;4-[[(2R)-1-[4-(diaminomethylideneamino)butylamino]-1-oxo-3-phenylpropan-2-yl]amino]-2,2-dimethyl-4-oxobutanoic acid;1-[2-[[(2R)-1-[4-(diaminomethylideneamino)butylamino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]cyclopropane-1-carboxylic acid;5-[[2-[4-(diaminomethylideneamino)butylcarbamoyl]-1,3-dihydroinden-2-yl]amino]-2,2-dimethyl-5-oxopentanoic acid
PubChem CID159817947
Molecular FormulaC89H130N20O16
Molecular Weight1736.14 g/mol
Exact Mass1735.00
IUPAC Name5-[[(2R)-1-[4-(diaminomethylideneamino)butylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-2,2-dimethyl-5-oxopentanoic acid;4-[[(2R)-1-[4-(diaminomethylideneamino)butylamino]-1-oxo-3-phenylpropan-2-yl]amino]-2,2-dimethyl-4-oxobutanoic acid;1-[2-[[(2R)-1-[4-(diaminomethylideneamino)butylamino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]cyclopropane-1-carboxylic acid;5-[[2-[4-(diaminomethylideneamino)butylcarbamoyl]-1,3-dihydroinden-2-yl]amino]-2,2-dimethyl-5-oxopentanoic acid
SMILESCC(C)(CC(=O)N[C@H](Cc1ccccc1)C(=O)NCCCCN=C(N)N)C(=O)O.CC(C)(CCC(=O)NC1(C(=O)NCCCCN=C(N)N)Cc2ccccc2C1)C(=O)O.CC(C)(CCC(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)NCCCCN=C(N)N)C(=O)O.NC(N)=NCCCCNC(=O)[C@@H](Cc1ccccc1)NC(=O)CC1(C(=O)O)CC1
InChIInChI=1S/C27H37N5O4.C22H33N5O4.C20H29N5O4.C20H31N5O4/c1-27(2,25(35)36)15-14-23(33)32-22(24(34)30-16-6-7-17-31-26(28)29)18-19-10-12-21(13-11-19)20-8-4-3-5-9-20;1-21(2,19(30)31)10-9-17(28)27-22(13-15-7-3-4-8-16(15)14-22)18(29)25-11-5-6-12-26-20(23)24;21-19(22)24-11-5-4-10-23-17(27)15(12-14-6-2-1-3-7-14)25-16(26)13-20(8-9-20)18(28)29;1-20(2,18(28)29)13-16(26)25-15(12-14-8-4-3-5-9-14)17(27)23-10-6-7-11-24-19(21)22/h3-5,8-13,22H,6-7,14-18H2,1-2H3,(H,30,34)(H,32,33)(H,35,36)(H4,28,29,31);3-4,7-8H,5-6,9-14H2,1-2H3,(H,25,29)(H,27,28)(H,30,31)(H4,23,24,26);1-3,6-7,15H,4-5,8-13H2,(H,23,27)(H,25,26)(H,28,29)(H4,21,22,24);3-5,8-9,15H,6-7,10-13H2,1-2H3,(H,23,27)(H,25,26)(H,28,29)(H4,21,22,24)/t22-;;2*15-/m1.11/s1
InChIKeyNLWACBHQGVHPIN-QWEYDIBOSA-N
XLogP3.67
TPSA639.60 Ų
H-Bond Donors20
H-Bond Acceptors16
Rotatable Bonds49
Heavy Atoms125
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001736.14
LogP ≤ 53.67
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 5-[[(2R)-1-[4-(diaminomethylideneamino)butylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-2,2-dimethyl-5-oxopentanoic acid;4-[[(2R)-1-[4-(diaminomethylideneamino)butylamino]-1-oxo-3-phenylpropan-2-yl]amino]-2,2-dimethyl-4-oxobutanoic acid;1-[2-[[(2R)-1-[4-(diaminomethylideneamino)butylamino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]cyclopropane-1-carboxylic acid;5-[[2-[4-(diaminomethylideneamino)butylcarbamoyl]-1,3-dihydroinden-2-yl]amino]-2,2-dimethyl-5-oxopentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

1-[2-[[(2R)-1-[4-(diaminomethylideneamino)butylamino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]cyclopropane-1-carboxylic acid
CID 11682835
4-[[1-[4-(diaminomethylideneamino)butylamino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 11632251
N'-[(2S)-1-[4-(diaminomethylideneamino)butylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N-(2H-tetrazol-5-yl)pentanediamide
CID 11656698
N-[(2S)-1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]butanamide;tris(2,2,2-trifluoroacetic acid)
CID 11787731
N-[1-[4-(3-aminopropylamino)butylamino]-1-oxo-4-phenylbutan-2-yl]-7-(diaminomethylideneamino)heptanamide
CID 54581604
(2R)-5-(diaminomethylideneamino)-2-[[(2R)-2-(methylamino)-3-(4-phenylphenyl)propanoyl]amino]-N-(4-methylpentyl)pentanamide
CID 175614175
(2S)-6-amino-N-[4-(diaminomethylideneamino)butyl]-2-[[(2S)-2-[[2-(4-phenylphenyl)acetyl]amino]hexanoyl]amino]hexanamide
CID 71477955
N-[1-[[1-[[1-[(3-amino-3-oxopropyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1-(butanoylamino)-4-phenylcyclohexane-1-carboxamide
CID 21350542
(2R)-2-[[(2S)-3-amino-2-[[2-(4-phenylphenyl)acetyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)-N-[(2S)-3-(4-hydroxyphenyl)-1-oxo-1-(2-phenylethylamino)propan-2-yl]pentanamide
CID 10010099
5-[[(2R)-1-[3-(dimethylamino)propylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3,3-dimethyl-5-oxopentanoic acid
CID 69463349
2-[1-[2-oxo-2-[[(2S)-1-oxo-3-(4-phenylphenyl)-1-[4-(pyrimidin-2-ylamino)butylamino]propan-2-yl]amino]ethyl]cyclohexyl]acetic acid
CID 69462980
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-phenylphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-[4-(3,5-ditert-butylphenyl)phenyl]propanoyl]amino]-5-(diaminomethylideneamino)pentanamide
CID 146609585

Frequently Asked Questions

What is the IUPAC name of 5-[[(2R)-1-[4-(diaminomethylideneamino)butylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-2,2-dimethyl-5-oxopentanoic acid;4-[[(2R)-1-[4-(diaminomethylideneamino)butylamino]-1-oxo-3-phenylpropan-2-yl]amino]-2,2-dimethyl-4-oxobutanoic acid;1-[2-[[(2R)-1-[4-(diaminomethylideneamino)butylamino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]cyclopropane-1-carboxylic acid;5-[[2-[4-(diaminomethylideneamino)butylcarbamoyl]-1,3-dihydroinden-2-yl]amino]-2,2-dimethyl-5-oxopentanoic acid?
The IUPAC name of 5-[[(2R)-1-[4-(diaminomethylideneamino)butylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-2,2-dimethyl-5-oxopentanoic acid;4-[[(2R)-1-[4-(diaminomethylideneamino)butylamino]-1-oxo-3-phenylpropan-2-yl]amino]-2,2-dimethyl-4-oxobutanoic acid;1-[2-[[(2R)-1-[4-(diaminomethylideneamino)butylamino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]cyclopropane-1-carboxylic acid;5-[[2-[4-(diaminomethylideneamino)butylcarbamoyl]-1,3-dihydroinden-2-yl]amino]-2,2-dimethyl-5-oxopentanoic acid (CID 159817947) is 5-[[(2R)-1-[4-(diaminomethylideneamino)butylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-2,2-dimethyl-5-oxopentanoic acid;4-[[(2R)-1-[4-(diaminomethylideneamino)butylamino]-1-oxo-3-phenylpropan-2-yl]amino]-2,2-dimethyl-4-oxobutanoic acid;1-[2-[[(2R)-1-[4-(diaminomethylideneamino)butylamino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]cyclopropane-1-carboxylic acid;5-[[2-[4-(diaminomethylideneamino)butylcarbamoyl]-1,3-dihydroinden-2-yl]amino]-2,2-dimethyl-5-oxopentanoic acid.
What is the SMILES notation for 5-[[(2R)-1-[4-(diaminomethylideneamino)butylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-2,2-dimethyl-5-oxopentanoic acid;4-[[(2R)-1-[4-(diaminomethylideneamino)butylamino]-1-oxo-3-phenylpropan-2-yl]amino]-2,2-dimethyl-4-oxobutanoic acid;1-[2-[[(2R)-1-[4-(diaminomethylideneamino)butylamino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]cyclopropane-1-carboxylic acid;5-[[2-[4-(diaminomethylideneamino)butylcarbamoyl]-1,3-dihydroinden-2-yl]amino]-2,2-dimethyl-5-oxopentanoic acid?
The canonical SMILES for 5-[[(2R)-1-[4-(diaminomethylideneamino)butylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-2,2-dimethyl-5-oxopentanoic acid;4-[[(2R)-1-[4-(diaminomethylideneamino)butylamino]-1-oxo-3-phenylpropan-2-yl]amino]-2,2-dimethyl-4-oxobutanoic acid;1-[2-[[(2R)-1-[4-(diaminomethylideneamino)butylamino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]cyclopropane-1-carboxylic acid;5-[[2-[4-(diaminomethylideneamino)butylcarbamoyl]-1,3-dihydroinden-2-yl]amino]-2,2-dimethyl-5-oxopentanoic acid is CC(C)(CC(=O)N[C@H](Cc1ccccc1)C(=O)NCCCCN=C(N)N)C(=O)O.CC(C)(CCC(=O)NC1(C(=O)NCCCCN=C(N)N)Cc2ccccc2C1)C(=O)O.CC(C)(CCC(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)NCCCCN=C(N)N)C(=O)O.NC(N)=NCCCCNC(=O)[C@@H](Cc1ccccc1)NC(=O)CC1(C(=O)O)CC1.
What is the InChIKey of 5-[[(2R)-1-[4-(diaminomethylideneamino)butylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-2,2-dimethyl-5-oxopentanoic acid;4-[[(2R)-1-[4-(diaminomethylideneamino)butylamino]-1-oxo-3-phenylpropan-2-yl]amino]-2,2-dimethyl-4-oxobutanoic acid;1-[2-[[(2R)-1-[4-(diaminomethylideneamino)butylamino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]cyclopropane-1-carboxylic acid;5-[[2-[4-(diaminomethylideneamino)butylcarbamoyl]-1,3-dihydroinden-2-yl]amino]-2,2-dimethyl-5-oxopentanoic acid?
The InChIKey is NLWACBHQGVHPIN-QWEYDIBOSA-N. The full InChI is InChI=1S/C27H37N5O4.C22H33N5O4.C20H29N5O4.C20H31N5O4/c1-27(2,25(35)36)15-14-23(33)32-22(24(34)30-16-6-7-17-31-26(28)29)18-19-10-12-21(13-11-19)20-8-4-3-5-9-20;1-21(2,19(30)31)10-9-17(28)27-22(13-15-7-3-4-8-16(15)14-22)18(29)25-11-5-6-12-26-20(23)24;21-19(22)24-11-5-4-10-23-17(27)15(12-14-6-2-1-3-7-14)25-16(26)13-20(8-9-20)18(28)29;1-20(2,18(28)29)13-16(26)25-15(12-14-8-4-3-5-9-14)17(27)23-10-6-7-11-24-19(21)22/h3-5,8-13,22H,6-7,14-18H2,1-2H3,(H,30,34)(H,32,33)(H,35,36)(H4,28,29,31);3-4,7-8H,5-6,9-14H2,1-2H3,(H,25,29)(H,27,28)(H,30,31)(H4,23,24,26);1-3,6-7,15H,4-5,8-13H2,(H,23,27)(H,25,26)(H,28,29)(H4,21,22,24);3-5,8-9,15H,6-7,10-13H2,1-2H3,(H,23,27)(H,25,26)(H,28,29)(H4,21,22,24)/t22-;;2*15-/m1.11/s1.
What are the key properties of 5-[[(2R)-1-[4-(diaminomethylideneamino)butylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-2,2-dimethyl-5-oxopentanoic acid;4-[[(2R)-1-[4-(diaminomethylideneamino)butylamino]-1-oxo-3-phenylpropan-2-yl]amino]-2,2-dimethyl-4-oxobutanoic acid;1-[2-[[(2R)-1-[4-(diaminomethylideneamino)butylamino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]cyclopropane-1-carboxylic acid;5-[[2-[4-(diaminomethylideneamino)butylcarbamoyl]-1,3-dihydroinden-2-yl]amino]-2,2-dimethyl-5-oxopentanoic acid?
5-[[(2R)-1-[4-(diaminomethylideneamino)butylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-2,2-dimethyl-5-oxopentanoic acid;4-[[(2R)-1-[4-(diaminomethylideneamino)butylamino]-1-oxo-3-phenylpropan-2-yl]amino]-2,2-dimethyl-4-oxobutanoic acid;1-[2-[[(2R)-1-[4-(diaminomethylideneamino)butylamino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]cyclopropane-1-carboxylic acid;5-[[2-[4-(diaminomethylideneamino)butylcarbamoyl]-1,3-dihydroinden-2-yl]amino]-2,2-dimethyl-5-oxopentanoic acid has a molecular weight of 1736.14 g/mol, XLogP of 3.67, 49 rotatable bonds, 20 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2R)-1-[4-(diaminomethylideneamino)butylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-2,2-dimethyl-5-oxopentanoic acid;4-[[(2R)-1-[4-(diaminomethylideneamino)butylamino]-1-oxo-3-phenylpropan-2-yl]amino]-2,2-dimethyl-4-oxobutanoic acid;1-[2-[[(2R)-1-[4-(diaminomethylideneamino)butylamino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]cyclopropane-1-carboxylic acid;5-[[2-[4-(diaminomethylideneamino)butylcarbamoyl]-1,3-dihydroinden-2-yl]amino]-2,2-dimethyl-5-oxopentanoic acid is sourced from PubChem (CID 159817947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).