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

C30H42N8O4 — CID 138689448

IUPAC2-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
SMILESCc1cc(O)cc(C)c1C[C@H](NC(=O)C(N)CCN=C(N)N)C(=O)C[C@@H](CCCN)c1nc(Cc2ccccc2)no1
InChIInChI=1S/C30H42N8O4/c1-18-13-22(39)14-19(2)23(18)17-25(36-28(41)24(32)10-12-35-30(33)34)26(40)16-21(9-6-11-31)29-37-27(38-42-29)15-20-7-4-3-5-8-20/h3-5,7-8,13-14,21,24-25,39H,6,9-12,15-17,31-32H2,1-2H3,(H,36,41)(H4,33,34,35)/t21-,24?,25+/m1/s1
InChIKeyXZFWIGZCSPIMON-PIHPCUNDSA-N
MW578.72 g/mol
LogP1.48
Rot. Bonds16

About 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

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 (PubChem CID 138689448) has the molecular formula C30H42N8O4 and a molecular weight of 578.72 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID138689448
Molecular FormulaC30H42N8O4
Molecular Weight578.72 g/mol
Exact Mass578.33
IUPAC Name2-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
SMILESCc1cc(O)cc(C)c1C[C@H](NC(=O)C(N)CCN=C(N)N)C(=O)C[C@@H](CCCN)c1nc(Cc2ccccc2)no1
InChIInChI=1S/C30H42N8O4/c1-18-13-22(39)14-19(2)23(18)17-25(36-28(41)24(32)10-12-35-30(33)34)26(40)16-21(9-6-11-31)29-37-27(38-42-29)15-20-7-4-3-5-8-20/h3-5,7-8,13-14,21,24-25,39H,6,9-12,15-17,31-32H2,1-2H3,(H,36,41)(H4,33,34,35)/t21-,24?,25+/m1/s1
InChIKeyXZFWIGZCSPIMON-PIHPCUNDSA-N
XLogP1.48
TPSA221.76 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.72
LogP ≤ 51.48
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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

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
(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
(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)-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)-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
(2S)-6-amino-N-[(2S)-1-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]hexanamide
CID 71696169
acetic acid;6-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-N-(1-amino-1-oxo-3-phenylpropan-2-yl)hexanamide
CID 171340758
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
[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
(2S)-2,6-diamino-N-[(2R)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]hexanamide
CID 71695910

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(O)cc(C)c1C[C@H](NC(=O)C(N)CCN=C(N)N)C(=O)C[C@@H](CCCN)c1nc(Cc2ccccc2)no1.
What is the InChIKey of 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?
The InChIKey is XZFWIGZCSPIMON-PIHPCUNDSA-N. The full InChI is InChI=1S/C30H42N8O4/c1-18-13-22(39)14-19(2)23(18)17-25(36-28(41)24(32)10-12-35-30(33)34)26(40)16-21(9-6-11-31)29-37-27(38-42-29)15-20-7-4-3-5-8-20/h3-5,7-8,13-14,21,24-25,39H,6,9-12,15-17,31-32H2,1-2H3,(H,36,41)(H4,33,34,35)/t21-,24?,25+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 578.72 g/mol, XLogP of 1.48, 16 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 138689448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).