(2S)-2-amino-N-[(2R)-1-[[(1S)-5-amino-1-(3-benzyl-1,2,4-oxadiazol-5-yl)pentyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide

C31H45N9O4 — CID 155754294

IUPAC(2S)-2-amino-N-[(2R)-1-[[(1S)-5-amino-1-(3-benzyl-1,2,4-oxadiazol-5-yl)pentyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide
SMILESCc1cc(O)cc(C)c1C[C@@H](NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](CCCCN)c1nc(Cc2ccccc2)no1
InChIInChI=1S/C31H45N9O4/c1-19-15-22(41)16-20(2)23(19)18-26(38-28(42)24(33)11-8-14-36-31(34)35)29(43)37-25(12-6-7-13-32)30-39-27(40-44-30)17-21-9-4-3-5-10-21/h3-5,9-10,15-16,24-26,41H,6-8,11-14,17-18,32-33H2,1-2H3,(H,37,43)(H,38,42)(H4,34,35,36)/t24-,25-,26+/m0/s1
InChIKeyXEYINAAYNXIXPY-KKUQBAQOSA-N
MW607.76 g/mol
LogP1.38
Rot. Bonds17

About (2S)-2-amino-N-[(2R)-1-[[(1S)-5-amino-1-(3-benzyl-1,2,4-oxadiazol-5-yl)pentyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide

(2S)-2-amino-N-[(2R)-1-[[(1S)-5-amino-1-(3-benzyl-1,2,4-oxadiazol-5-yl)pentyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide (PubChem CID 155754294) has the molecular formula C31H45N9O4 and a molecular weight of 607.76 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2R)-1-[[(1S)-5-amino-1-(3-benzyl-1,2,4-oxadiazol-5-yl)pentyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(2R)-1-[[(1S)-5-amino-1-(3-benzyl-1,2,4-oxadiazol-5-yl)pentyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide
PubChem CID155754294
Molecular FormulaC31H45N9O4
Molecular Weight607.76 g/mol
Exact Mass607.36
IUPAC Name(2S)-2-amino-N-[(2R)-1-[[(1S)-5-amino-1-(3-benzyl-1,2,4-oxadiazol-5-yl)pentyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide
SMILESCc1cc(O)cc(C)c1C[C@@H](NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](CCCCN)c1nc(Cc2ccccc2)no1
InChIInChI=1S/C31H45N9O4/c1-19-15-22(41)16-20(2)23(19)18-26(38-28(42)24(33)11-8-14-36-31(34)35)29(43)37-25(12-6-7-13-32)30-39-27(40-44-30)17-21-9-4-3-5-10-21/h3-5,9-10,15-16,24-26,41H,6-8,11-14,17-18,32-33H2,1-2H3,(H,37,43)(H,38,42)(H4,34,35,36)/t24-,25-,26+/m0/s1
InChIKeyXEYINAAYNXIXPY-KKUQBAQOSA-N
XLogP1.38
TPSA233.79 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.76
LogP ≤ 51.38
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

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'}

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Related Compounds

(2R)-N-[(2S)-1-[[(1S)-5-amino-1-(3-benzyl-1,2,4-oxadiazol-5-yl)pentyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-methylpentanamide
CID 170308221
2,6-diamino-N-[1-[[5-amino-1-(3-benzyl-1,2,4-oxadiazol-5-yl)pentyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]-6-iminohexanamide
CID 175525675
(2R)-4-amino-N-[(2S)-1-[[(1S)-4-amino-1-(3-benzyl-1,2,4-oxadiazol-5-yl)butyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]-2-(diaminomethylideneamino)butanamide
CID 138689002
(2R)-2-amino-N-[(1S)-1-[[(1S)-5-amino-1-(3-benzyl-1,2,4-oxadiazol-5-yl)pentyl]amino]-1-(4-hydroxy-2,6-dimethylphenyl)-3-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide
CID 170356137
2-amino-N-[(2S,5R)-8-amino-5-(3-benzyl-1,2,4-oxadiazol-5-yl)-1-(4-hydroxy-2,6-dimethylphenyl)-3-oxooctan-2-yl]-4-(diaminomethylideneamino)butanamide
CID 138689448
2-amino-N-[8-amino-5-(3-benzyl-1,2,4-oxadiazol-5-yl)-1-(4-hydroxy-2,6-dimethylphenyl)-3-oxooctan-2-yl]-4-(diaminomethylideneamino)butanamide
CID 138689446
(2R)-2-amino-N-[(2S)-8-amino-5-(3-benzyl-1,2,4-oxadiazol-5-yl)-1-(4-hydroxy-2,6-dimethylphenyl)-3-oxooctan-2-yl]-4-(diaminomethylideneamino)butanamide
CID 167428779
[1-[[1-[[1-(3-benzyl-1,2,4-oxadiazol-5-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamic acid
CID 138688725
tert-butyl N-[(5R)-5-(3-benzyl-1,2,4-oxadiazol-5-yl)-5-[[(2R)-2-[[(2R)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]pentyl]carbamate
CID 155754279
(2R,5R)-5-amino-N-[(1S)-5-amino-1-(3-benzyl-1,2,4-oxadiazol-5-yl)pentyl]-8-(diaminomethylideneamino)-2-[(2,6-dimethylphenyl)methyl]-4-oxooctanamide
CID 157088065
(3S)-2-amino-N'-[(1S)-5-amino-1-[3-[(4-phenylphenyl)methyl]-1,2,4-oxadiazol-5-yl]pentyl]-2-[3-(diaminomethylideneamino)propyl]-3-[(4-hydroxy-2,6-dimethylphenyl)methyl]butanediamide
CID 168720630
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]hexanamide
CID 71696432

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(2R)-1-[[(1S)-5-amino-1-(3-benzyl-1,2,4-oxadiazol-5-yl)pentyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide?
The IUPAC name of (2S)-2-amino-N-[(2R)-1-[[(1S)-5-amino-1-(3-benzyl-1,2,4-oxadiazol-5-yl)pentyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide (CID 155754294) is (2S)-2-amino-N-[(2R)-1-[[(1S)-5-amino-1-(3-benzyl-1,2,4-oxadiazol-5-yl)pentyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide.
What is the SMILES notation for (2S)-2-amino-N-[(2R)-1-[[(1S)-5-amino-1-(3-benzyl-1,2,4-oxadiazol-5-yl)pentyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide?
The canonical SMILES for (2S)-2-amino-N-[(2R)-1-[[(1S)-5-amino-1-(3-benzyl-1,2,4-oxadiazol-5-yl)pentyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide is Cc1cc(O)cc(C)c1C[C@@H](NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](CCCCN)c1nc(Cc2ccccc2)no1.
What is the InChIKey of (2S)-2-amino-N-[(2R)-1-[[(1S)-5-amino-1-(3-benzyl-1,2,4-oxadiazol-5-yl)pentyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide?
The InChIKey is XEYINAAYNXIXPY-KKUQBAQOSA-N. The full InChI is InChI=1S/C31H45N9O4/c1-19-15-22(41)16-20(2)23(19)18-26(38-28(42)24(33)11-8-14-36-31(34)35)29(43)37-25(12-6-7-13-32)30-39-27(40-44-30)17-21-9-4-3-5-10-21/h3-5,9-10,15-16,24-26,41H,6-8,11-14,17-18,32-33H2,1-2H3,(H,37,43)(H,38,42)(H4,34,35,36)/t24-,25-,26+/m0/s1.
What are the key properties of (2S)-2-amino-N-[(2R)-1-[[(1S)-5-amino-1-(3-benzyl-1,2,4-oxadiazol-5-yl)pentyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide?
(2S)-2-amino-N-[(2R)-1-[[(1S)-5-amino-1-(3-benzyl-1,2,4-oxadiazol-5-yl)pentyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide has a molecular weight of 607.76 g/mol, XLogP of 1.38, 17 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(2R)-1-[[(1S)-5-amino-1-(3-benzyl-1,2,4-oxadiazol-5-yl)pentyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide is sourced from PubChem (CID 155754294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).