(4R)-4-[(3-carbamimidoylphenyl)methyl]-5-[[2-[[3-(diaminomethylideneamino)phenyl]methylamino]-2-oxoethyl]amino]-4-(methoxycarbonylamino)-5-oxopentanoic acid

C25H32N8O6 — CID 121399714

IUPAC(4R)-4-[(3-carbamimidoylphenyl)methyl]-5-[[2-[[3-(diaminomethylideneamino)phenyl]methylamino]-2-oxoethyl]amino]-4-(methoxycarbonylamino)-5-oxopentanoic acid
SMILES[H]/N=C(\N)c1cccc(C[C@@](CCC(=O)O)(NC(=O)OC)C(=O)NCC(=O)NCc2cccc(N=C(N)N)c2)c1
InChIInChI=1S/C25H32N8O6/c1-39-24(38)33-25(9-8-20(35)36,12-15-4-2-6-17(10-15)21(26)27)22(37)31-14-19(34)30-13-16-5-3-7-18(11-16)32-23(28)29/h2-7,10-11H,8-9,12-14H2,1H3,(H3,26,27)(H,30,34)(H,31,37)(H,33,38)(H,35,36)(H4,28,29,32)/t25-/m1/s1
InChIKeyHGJQTTSBAQGZSO-RUZDIDTESA-N
MW540.58 g/mol
LogP-0.19
Rot. Bonds13

About (4R)-4-[(3-carbamimidoylphenyl)methyl]-5-[[2-[[3-(diaminomethylideneamino)phenyl]methylamino]-2-oxoethyl]amino]-4-(methoxycarbonylamino)-5-oxopentanoic acid

(4R)-4-[(3-carbamimidoylphenyl)methyl]-5-[[2-[[3-(diaminomethylideneamino)phenyl]methylamino]-2-oxoethyl]amino]-4-(methoxycarbonylamino)-5-oxopentanoic acid (PubChem CID 121399714) has the molecular formula C25H32N8O6 and a molecular weight of 540.58 g/mol. Its IUPAC name is (4R)-4-[(3-carbamimidoylphenyl)methyl]-5-[[2-[[3-(diaminomethylideneamino)phenyl]methylamino]-2-oxoethyl]amino]-4-(methoxycarbonylamino)-5-oxopentanoic acid.

Molecular Properties

Compound Name(4R)-4-[(3-carbamimidoylphenyl)methyl]-5-[[2-[[3-(diaminomethylideneamino)phenyl]methylamino]-2-oxoethyl]amino]-4-(methoxycarbonylamino)-5-oxopentanoic acid
PubChem CID121399714
Molecular FormulaC25H32N8O6
Molecular Weight540.58 g/mol
Exact Mass540.24
IUPAC Name(4R)-4-[(3-carbamimidoylphenyl)methyl]-5-[[2-[[3-(diaminomethylideneamino)phenyl]methylamino]-2-oxoethyl]amino]-4-(methoxycarbonylamino)-5-oxopentanoic acid
SMILES[H]/N=C(\N)c1cccc(C[C@@](CCC(=O)O)(NC(=O)OC)C(=O)NCC(=O)NCc2cccc(N=C(N)N)c2)c1
InChIInChI=1S/C25H32N8O6/c1-39-24(38)33-25(9-8-20(35)36,12-15-4-2-6-17(10-15)21(26)27)22(37)31-14-19(34)30-13-16-5-3-7-18(11-16)32-23(28)29/h2-7,10-11H,8-9,12-14H2,1H3,(H3,26,27)(H,30,34)(H,31,37)(H,33,38)(H,35,36)(H4,28,29,32)/t25-/m1/s1
InChIKeyHGJQTTSBAQGZSO-RUZDIDTESA-N
XLogP-0.19
TPSA248.10 Ų
H-Bond Donors8
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.58
LogP ≤ 5-0.19
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[(3-carbamimidoylphenyl)methyl]-5-[[2-[[5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-(methoxycarbonylamino)-5-oxopentanoic acid
CID 10196322
tert-butyl (4R)-5-[[2-[(5-carbamimidoylfuran-2-yl)methylamino]-2-oxoethyl]amino]-4-[(3-carbamimidoylphenyl)methyl]-4-(methoxycarbonylamino)-5-oxopentanoate
CID 58607066
methyl N-[2-benzyl-1-[[2-[(5-carbamimidoylthiophen-2-yl)methylamino]-2-oxoethyl]amino]-4-methylsulfonyl-1-oxobutan-2-yl]carbamate
CID 21019801
(4R)-4-[(3-carbamimidoylphenyl)methyl]-5-[2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-(methoxycarbonylamino)-5-oxopentanoic acid
CID 10144713
tert-butyl N-[(2R)-1-[[2-[(3-carbamimidoylphenyl)methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate
CID 10163045
methyl 4-[[2-[(2-amino-4-pyridinyl)methylamino]-2-oxoethyl]carbamoyl]-4-(methoxycarbonylamino)-6-phenylhexanoate
CID 10345282
3-[(tert-butylamino)methyl]benzenecarboximidamide
CID 163795813
3-[(butanoylamino)methyl]benzoic acid
CID 60895851
acetic acid;1-[(3-carbamimidoylphenyl)methyl]-3-(2-fluorophenyl)urea
CID 155858791
N-[2-(benzylamino)-2-oxoethyl]-2,2-dimethylpropanamide
CID 36895898
N'-(4-carbamimidoylphenyl)-N-[(3-phenylphenyl)methyl]propanediamide
CID 59110661
(2S)-3-(3-carbamimidoylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 23569516

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(3-carbamimidoylphenyl)methyl]-5-[[2-[[3-(diaminomethylideneamino)phenyl]methylamino]-2-oxoethyl]amino]-4-(methoxycarbonylamino)-5-oxopentanoic acid?
The IUPAC name of (4R)-4-[(3-carbamimidoylphenyl)methyl]-5-[[2-[[3-(diaminomethylideneamino)phenyl]methylamino]-2-oxoethyl]amino]-4-(methoxycarbonylamino)-5-oxopentanoic acid (CID 121399714) is (4R)-4-[(3-carbamimidoylphenyl)methyl]-5-[[2-[[3-(diaminomethylideneamino)phenyl]methylamino]-2-oxoethyl]amino]-4-(methoxycarbonylamino)-5-oxopentanoic acid.
What is the SMILES notation for (4R)-4-[(3-carbamimidoylphenyl)methyl]-5-[[2-[[3-(diaminomethylideneamino)phenyl]methylamino]-2-oxoethyl]amino]-4-(methoxycarbonylamino)-5-oxopentanoic acid?
The canonical SMILES for (4R)-4-[(3-carbamimidoylphenyl)methyl]-5-[[2-[[3-(diaminomethylideneamino)phenyl]methylamino]-2-oxoethyl]amino]-4-(methoxycarbonylamino)-5-oxopentanoic acid is [H]/N=C(\N)c1cccc(C[C@@](CCC(=O)O)(NC(=O)OC)C(=O)NCC(=O)NCc2cccc(N=C(N)N)c2)c1.
What is the InChIKey of (4R)-4-[(3-carbamimidoylphenyl)methyl]-5-[[2-[[3-(diaminomethylideneamino)phenyl]methylamino]-2-oxoethyl]amino]-4-(methoxycarbonylamino)-5-oxopentanoic acid?
The InChIKey is HGJQTTSBAQGZSO-RUZDIDTESA-N. The full InChI is InChI=1S/C25H32N8O6/c1-39-24(38)33-25(9-8-20(35)36,12-15-4-2-6-17(10-15)21(26)27)22(37)31-14-19(34)30-13-16-5-3-7-18(11-16)32-23(28)29/h2-7,10-11H,8-9,12-14H2,1H3,(H3,26,27)(H,30,34)(H,31,37)(H,33,38)(H,35,36)(H4,28,29,32)/t25-/m1/s1.
What are the key properties of (4R)-4-[(3-carbamimidoylphenyl)methyl]-5-[[2-[[3-(diaminomethylideneamino)phenyl]methylamino]-2-oxoethyl]amino]-4-(methoxycarbonylamino)-5-oxopentanoic acid?
(4R)-4-[(3-carbamimidoylphenyl)methyl]-5-[[2-[[3-(diaminomethylideneamino)phenyl]methylamino]-2-oxoethyl]amino]-4-(methoxycarbonylamino)-5-oxopentanoic acid has a molecular weight of 540.58 g/mol, XLogP of -0.19, 13 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(3-carbamimidoylphenyl)methyl]-5-[[2-[[3-(diaminomethylideneamino)phenyl]methylamino]-2-oxoethyl]amino]-4-(methoxycarbonylamino)-5-oxopentanoic acid is sourced from PubChem (CID 121399714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).