N-[(1S)-2-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-N'-benzyl-2-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]propanediamide

C32H45N9O5 — CID 173212142

IUPACN-[(1S)-2-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-N'-benzyl-2-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]propanediamide
SMILESNC(=O)C(CCCN=C(N)N)NC(=O)[C@@H](NC(=O)C(Cc1ccc(C(N)=NO)cc1)C(=O)NCc1ccccc1)C1CCCCC1
InChIInChI=1S/C32H45N9O5/c33-27(41-46)23-15-13-20(14-16-23)18-24(29(43)38-19-21-8-3-1-4-9-21)30(44)40-26(22-10-5-2-6-11-22)31(45)39-25(28(34)42)12-7-17-37-32(35)36/h1,3-4,8-9,13-16,22,24-26,46H,2,5-7,10-12,17-19H2,(H2,33,41)(H2,34,42)(H,38,43)(H,39,45)(H,40,44)(H4,35,36,37)/t24?,25?,26-/m0/s1
InChIKeyUWRKXGMDZVPDCO-WNMGUVTHSA-N
MW635.77 g/mol
LogP0.34
Rot. Bonds16

About N-[(1S)-2-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-N'-benzyl-2-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]propanediamide

N-[(1S)-2-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-N'-benzyl-2-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]propanediamide (PubChem CID 173212142) has the molecular formula C32H45N9O5 and a molecular weight of 635.77 g/mol. Its IUPAC name is N-[(1S)-2-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-N'-benzyl-2-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]propanediamide.

Molecular Properties

Compound NameN-[(1S)-2-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-N'-benzyl-2-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]propanediamide
PubChem CID173212142
Molecular FormulaC32H45N9O5
Molecular Weight635.77 g/mol
Exact Mass635.35
IUPAC NameN-[(1S)-2-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-N'-benzyl-2-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]propanediamide
SMILESNC(=O)C(CCCN=C(N)N)NC(=O)[C@@H](NC(=O)C(Cc1ccc(C(N)=NO)cc1)C(=O)NCc1ccccc1)C1CCCCC1
InChIInChI=1S/C32H45N9O5/c33-27(41-46)23-15-13-20(14-16-23)18-24(29(43)38-19-21-8-3-1-4-9-21)30(44)40-26(22-10-5-2-6-11-22)31(45)39-25(28(34)42)12-7-17-37-32(35)36/h1,3-4,8-9,13-16,22,24-26,46H,2,5-7,10-12,17-19H2,(H2,33,41)(H2,34,42)(H,38,43)(H,39,45)(H,40,44)(H4,35,36,37)/t24?,25?,26-/m0/s1
InChIKeyUWRKXGMDZVPDCO-WNMGUVTHSA-N
XLogP0.34
TPSA253.40 Ų
H-Bond Donors8
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.77
LogP ≤ 50.34
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}

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Related Compounds

N-[(1S)-2-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-2-[(4-carbamimidoylphenyl)methyl]-N'-prop-2-enylpropanediamide
CID 70220460
1-[3-[[(1S)-2-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]amino]-2-[(4-carbamimidoylphenyl)methyl]-3-oxopropanoyl]pyrrolidine-2-carboxylic acid
CID 157320283
(2S)-2-[[(2S)-2-[[3-(4-carbamimidoylphenyl)-2-phenylpropanoyl]amino]-2-cyclohexylacetyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 152761429
(2S)-2-[[2-[[3-(4-carbamimidoylphenyl)-2-cyclohexylpropanoyl]amino]-2-cyclohexylacetyl]amino]-5-(diaminomethylideneamino)-N-(2-phenylethyl)pentanamide
CID 54117766
N-[(1S)-2-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]-2-[(4-carbamimidoylphenyl)methyl]-N'-phenylpropanediamide
CID 23519912
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-acetamido-2-cyclohexylacetyl)amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-6-aminohexanoic acid
CID 10260077
6-amino-2-[[2-[[2-[(2-amino-3-cyclopentylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]hexanamide
CID 154941245
N-[1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-2-[(4-carbamimidoylphenyl)methyl]-N'-prop-2-enylpropanediamide;2,2,2-trifluoroacetic acid
CID 70218233
6-amino-N-[1-[[1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-N-cyclohexylpyridine-3-carboxamide
CID 174431705
(2S)-2-[[(2S)-2-[[2-[(4-carbamimidoylphenyl)methyl]-3-(dimethylamino)-3-oxopropanoyl]amino]-3-cyclohexylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 10212067
(2S)-2-[[(2S)-2-[[3-(4-carbamimidoylphenyl)-2-cyclohexylpropanoyl]amino]-3-cyclohexylpropanoyl]amino]-5-(diaminomethylideneamino)pentanamide;2,2,2-trifluoroacetic acid
CID 159129787
N-(1-amino-1-oxo-3-phenylpropan-2-yl)-2-[[2-(cyclohexylamino)-4-oxobut-3-enoyl]amino]-5-(diaminomethylideneamino)pentanamide
CID 176545440

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-N'-benzyl-2-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]propanediamide?
The IUPAC name of N-[(1S)-2-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-N'-benzyl-2-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]propanediamide (CID 173212142) is N-[(1S)-2-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-N'-benzyl-2-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]propanediamide.
What is the SMILES notation for N-[(1S)-2-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-N'-benzyl-2-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]propanediamide?
The canonical SMILES for N-[(1S)-2-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-N'-benzyl-2-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]propanediamide is NC(=O)C(CCCN=C(N)N)NC(=O)[C@@H](NC(=O)C(Cc1ccc(C(N)=NO)cc1)C(=O)NCc1ccccc1)C1CCCCC1.
What is the InChIKey of N-[(1S)-2-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-N'-benzyl-2-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]propanediamide?
The InChIKey is UWRKXGMDZVPDCO-WNMGUVTHSA-N. The full InChI is InChI=1S/C32H45N9O5/c33-27(41-46)23-15-13-20(14-16-23)18-24(29(43)38-19-21-8-3-1-4-9-21)30(44)40-26(22-10-5-2-6-11-22)31(45)39-25(28(34)42)12-7-17-37-32(35)36/h1,3-4,8-9,13-16,22,24-26,46H,2,5-7,10-12,17-19H2,(H2,33,41)(H2,34,42)(H,38,43)(H,39,45)(H,40,44)(H4,35,36,37)/t24?,25?,26-/m0/s1.
What are the key properties of N-[(1S)-2-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-N'-benzyl-2-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]propanediamide?
N-[(1S)-2-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-N'-benzyl-2-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]propanediamide has a molecular weight of 635.77 g/mol, XLogP of 0.34, 16 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-N'-benzyl-2-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]propanediamide is sourced from PubChem (CID 173212142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).