(2S)-2-[[2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]amino]-N,3,3-trimethyl-N-[1-(1,2,5-trimethylpyrrole-3-carbonyl)piperidin-4-yl]butanamide

C30H49N5O5 — CID 142820471

IUPAC(2S)-2-[[2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]amino]-N,3,3-trimethyl-N-[1-(1,2,5-trimethylpyrrole-3-carbonyl)piperidin-4-yl]butanamide
SMILESCc1cc(C(=O)N2CCC(N(C)C(=O)[C@@H](NC(=O)C(CC3CCCC3)CN(O)C=O)C(C)(C)C)CC2)c(C)n1C
InChIInChI=1S/C30H49N5O5/c1-20-16-25(21(2)32(20)6)28(38)34-14-12-24(13-15-34)33(7)29(39)26(30(3,4)5)31-27(37)23(18-35(40)19-36)17-22-10-8-9-11-22/h16,19,22-24,26,40H,8-15,17-18H2,1-7H3,(H,31,37)/t23?,26-/m1/s1
InChIKeyJVIOGGKXKVMUSQ-ANWICMFUSA-N
MW559.75 g/mol
LogP3.28
Rot. Bonds10

About (2S)-2-[[2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]amino]-N,3,3-trimethyl-N-[1-(1,2,5-trimethylpyrrole-3-carbonyl)piperidin-4-yl]butanamide

(2S)-2-[[2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]amino]-N,3,3-trimethyl-N-[1-(1,2,5-trimethylpyrrole-3-carbonyl)piperidin-4-yl]butanamide (PubChem CID 142820471) has the molecular formula C30H49N5O5 and a molecular weight of 559.75 g/mol. Its IUPAC name is (2S)-2-[[2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]amino]-N,3,3-trimethyl-N-[1-(1,2,5-trimethylpyrrole-3-carbonyl)piperidin-4-yl]butanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]amino]-N,3,3-trimethyl-N-[1-(1,2,5-trimethylpyrrole-3-carbonyl)piperidin-4-yl]butanamide
PubChem CID142820471
Molecular FormulaC30H49N5O5
Molecular Weight559.75 g/mol
Exact Mass559.37
IUPAC Name(2S)-2-[[2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]amino]-N,3,3-trimethyl-N-[1-(1,2,5-trimethylpyrrole-3-carbonyl)piperidin-4-yl]butanamide
SMILESCc1cc(C(=O)N2CCC(N(C)C(=O)[C@@H](NC(=O)C(CC3CCCC3)CN(O)C=O)C(C)(C)C)CC2)c(C)n1C
InChIInChI=1S/C30H49N5O5/c1-20-16-25(21(2)32(20)6)28(38)34-14-12-24(13-15-34)33(7)29(39)26(30(3,4)5)31-27(37)23(18-35(40)19-36)17-22-10-8-9-11-22/h16,19,22-24,26,40H,8-15,17-18H2,1-7H3,(H,31,37)/t23?,26-/m1/s1
InChIKeyJVIOGGKXKVMUSQ-ANWICMFUSA-N
XLogP3.28
TPSA115.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.75
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]amino]-N-[1-(1,5-dimethylpyrazole-3-carbonyl)piperidin-4-yl]-N,3,3-trimethylbutanamide
CID 58628935
N-[1-(2-chloropyridine-3-carbonyl)piperidin-4-yl]-2-[[2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]amino]-N,3,3-trimethylbutanamide
CID 76842978
(2S)-2-[[2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]amino]-N-[1-[2-[(dimethylamino)methyl]furan-3-carbonyl]piperidin-4-yl]-N,3,3-trimethylbutanamide
CID 142820473
(2S)-2-[[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]amino]-N-[1-(4-methoxybenzoyl)piperidin-4-yl]-N,3,3-trimethylbutanamide
CID 58628941
(2S)-2-[[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]amino]-N,3,3-trimethyl-N-[1-(5-methyl-2-phenyltriazole-4-carbonyl)piperidin-4-yl]butanamide
CID 58628952
2-[[2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]amino]-N,3,3-trimethyl-N-piperidin-4-ylbutanamide
CID 76843012
(2S)-2-[[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]amino]-N,3,3-trimethyl-N-[1-(4-methyl-2-pyrazin-2-yl-1,3-thiazole-5-carbonyl)piperidin-4-yl]butanamide
CID 58628972
(2S)-2-[[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]amino]-N,3,3-trimethyl-N-[1-(2-pyridin-4-yl-1,3-thiazole-4-carbonyl)piperidin-4-yl]butanamide
CID 58628960
(2R)-2-(cyclopentylmethyl)-N-[(2S)-3,3-dimethyl-1-[(3R)-3-[methyl-[(2,4,5-trifluorophenyl)methyl]amino]pyrrolidin-1-yl]-1-oxobutan-2-yl]-3-[formyl(hydroxy)amino]propanamide
CID 78319357
(2R)-2-(cyclopentylmethyl)-N-[(2S)-1-[4-(4,7-difluoro-1,3-dihydroisoindol-2-yl)piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[formyl(hydroxy)amino]propanamide
CID 74221028
(2R)-2-(cyclopentylmethyl)-N-[(2S)-3,3-dimethyl-1-[3-(5-methyl-1,3-dihydroisoindol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]-3-[formyl(hydroxy)amino]propanamide
CID 74220830
(2R)-2-(cyclopentylmethyl)-N-[(2S)-3,3-dimethyl-1-oxo-1-[4-(4,5,6,7-tetrafluoro-1,3-dihydroisoindol-2-yl)piperidin-1-yl]butan-2-yl]-3-[formyl(hydroxy)amino]propanamide
CID 74220896

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]amino]-N,3,3-trimethyl-N-[1-(1,2,5-trimethylpyrrole-3-carbonyl)piperidin-4-yl]butanamide?
The IUPAC name of (2S)-2-[[2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]amino]-N,3,3-trimethyl-N-[1-(1,2,5-trimethylpyrrole-3-carbonyl)piperidin-4-yl]butanamide (CID 142820471) is (2S)-2-[[2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]amino]-N,3,3-trimethyl-N-[1-(1,2,5-trimethylpyrrole-3-carbonyl)piperidin-4-yl]butanamide.
What is the SMILES notation for (2S)-2-[[2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]amino]-N,3,3-trimethyl-N-[1-(1,2,5-trimethylpyrrole-3-carbonyl)piperidin-4-yl]butanamide?
The canonical SMILES for (2S)-2-[[2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]amino]-N,3,3-trimethyl-N-[1-(1,2,5-trimethylpyrrole-3-carbonyl)piperidin-4-yl]butanamide is Cc1cc(C(=O)N2CCC(N(C)C(=O)[C@@H](NC(=O)C(CC3CCCC3)CN(O)C=O)C(C)(C)C)CC2)c(C)n1C.
What is the InChIKey of (2S)-2-[[2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]amino]-N,3,3-trimethyl-N-[1-(1,2,5-trimethylpyrrole-3-carbonyl)piperidin-4-yl]butanamide?
The InChIKey is JVIOGGKXKVMUSQ-ANWICMFUSA-N. The full InChI is InChI=1S/C30H49N5O5/c1-20-16-25(21(2)32(20)6)28(38)34-14-12-24(13-15-34)33(7)29(39)26(30(3,4)5)31-27(37)23(18-35(40)19-36)17-22-10-8-9-11-22/h16,19,22-24,26,40H,8-15,17-18H2,1-7H3,(H,31,37)/t23?,26-/m1/s1.
What are the key properties of (2S)-2-[[2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]amino]-N,3,3-trimethyl-N-[1-(1,2,5-trimethylpyrrole-3-carbonyl)piperidin-4-yl]butanamide?
(2S)-2-[[2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]amino]-N,3,3-trimethyl-N-[1-(1,2,5-trimethylpyrrole-3-carbonyl)piperidin-4-yl]butanamide has a molecular weight of 559.75 g/mol, XLogP of 3.28, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]amino]-N,3,3-trimethyl-N-[1-(1,2,5-trimethylpyrrole-3-carbonyl)piperidin-4-yl]butanamide is sourced from PubChem (CID 142820471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).