cis-(1R,2S)-2-[[(2S)-2-[(1,4-dimethylpyrrole-2-carbonyl)amino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]cyclopentane-1-carboxylic acid

C26H34N4O6 — CID 25052336

IUPACcis-(1R,2S)-2-[[(2S)-2-[(1,4-dimethylpyrrole-2-carbonyl)amino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]cyclopentane-1-carboxylic acid
SMILESCc1cc(C(=O)N[C@@H](CCCNC(=O)OCc2ccccc2)C(=O)N[C@H]2CCC[C@H]2C(=O)O)n(C)c1
InChIInChI=1S/C26H34N4O6/c1-17-14-22(30(2)15-17)24(32)29-21(23(31)28-20-11-6-10-19(20)25(33)34)12-7-13-27-26(35)36-16-18-8-4-3-5-9-18/h3-5,8-9,14-15,19-21H,6-7,10-13,16H2,1-2H3,(H,27,35)(H,28,31)(H,29,32)(H,33,34)/t19-,20+,21+/m1/s1
InChIKeyDOHDNQPHTDZACC-HKBOAZHASA-N
MW498.58 g/mol
LogP2.51
Rot. Bonds11

About cis-(1R,2S)-2-[[(2S)-2-[(1,4-dimethylpyrrole-2-carbonyl)amino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]cyclopentane-1-carboxylic acid

cis-(1R,2S)-2-[[(2S)-2-[(1,4-dimethylpyrrole-2-carbonyl)amino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]cyclopentane-1-carboxylic acid (PubChem CID 25052336) has the molecular formula C26H34N4O6 and a molecular weight of 498.58 g/mol. Its IUPAC name is cis-(1R,2S)-2-[[(2S)-2-[(1,4-dimethylpyrrole-2-carbonyl)amino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2S)-2-[[(2S)-2-[(1,4-dimethylpyrrole-2-carbonyl)amino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]cyclopentane-1-carboxylic acid
PubChem CID25052336
Molecular FormulaC26H34N4O6
Molecular Weight498.58 g/mol
Exact Mass498.25
IUPAC Namecis-(1R,2S)-2-[[(2S)-2-[(1,4-dimethylpyrrole-2-carbonyl)amino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]cyclopentane-1-carboxylic acid
SMILESCc1cc(C(=O)N[C@@H](CCCNC(=O)OCc2ccccc2)C(=O)N[C@H]2CCC[C@H]2C(=O)O)n(C)c1
InChIInChI=1S/C26H34N4O6/c1-17-14-22(30(2)15-17)24(32)29-21(23(31)28-20-11-6-10-19(20)25(33)34)12-7-13-27-26(35)36-16-18-8-4-3-5-9-18/h3-5,8-9,14-15,19-21H,6-7,10-13,16H2,1-2H3,(H,27,35)(H,28,31)(H,29,32)(H,33,34)/t19-,20+,21+/m1/s1
InChIKeyDOHDNQPHTDZACC-HKBOAZHASA-N
XLogP2.51
TPSA138.76 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.58
LogP ≤ 52.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

cis-tert-butyl (1R,2S)-2-[[(2S)-2-[(1-methylindole-2-carbonyl)amino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]cyclopropane-1-carboxylate
CID 67430010
cis-methyl (1R,2S)-2-[[(2S)-2-[[3-[2-(oxan-2-yloxy)ethoxy]benzoyl]amino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]cyclopentane-1-carboxylate
CID 86644637
cis-tert-butyl (1R,2S)-2-[[(2S)-2-[(3-methoxyphenyl)methylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]cyclopentane-1-carboxylate
CID 86644638
benzyl (4S)-5-[[(1S,2S)-2-methylcyclohexyl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate
CID 126005486
(2R)-6-(phenylmethoxycarbonylamino)-2-[(2,4,6-trimethylbenzoyl)amino]hexanoic acid
CID 45033062
2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]cyclopentane-1-carboxylic acid
CID 165480945
benzyl N-[(4S)-5-[[(3S)-1-hydroxy-2-oxopiperidin-3-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]carbamate
CID 11113569
(2S)-2-methyl-5-(phenylmethoxycarbonylamino)pentanoic acid
CID 67585772
cis-(1R,2S)-2-[[(2S)-5-amino-2-(isoquinoline-3-carbonylamino)pentanoyl]amino]cyclopentane-1-carboxylic acid
CID 163857323
cis-(1R,2S)-2-[[(2S)-2-[(1-methylindole-5-carbonyl)amino]hexanoyl]amino]cyclopentane-1-carboxylic acid
CID 59453855
benzyl N-[(4S)-4-(docosanoylamino)-5-(dodecylamino)-5-oxopentyl]carbamate
CID 135364014
benzyl N-[(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[(1-pyridin-2-ylpyrrolidin-3-yl)amino]pentyl]carbamate
CID 166376476

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-[[(2S)-2-[(1,4-dimethylpyrrole-2-carbonyl)amino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]cyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1R,2S)-2-[[(2S)-2-[(1,4-dimethylpyrrole-2-carbonyl)amino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]cyclopentane-1-carboxylic acid (CID 25052336) is cis-(1R,2S)-2-[[(2S)-2-[(1,4-dimethylpyrrole-2-carbonyl)amino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,2S)-2-[[(2S)-2-[(1,4-dimethylpyrrole-2-carbonyl)amino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]cyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2S)-2-[[(2S)-2-[(1,4-dimethylpyrrole-2-carbonyl)amino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]cyclopentane-1-carboxylic acid is Cc1cc(C(=O)N[C@@H](CCCNC(=O)OCc2ccccc2)C(=O)N[C@H]2CCC[C@H]2C(=O)O)n(C)c1.
What is the InChIKey of cis-(1R,2S)-2-[[(2S)-2-[(1,4-dimethylpyrrole-2-carbonyl)amino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]cyclopentane-1-carboxylic acid?
The InChIKey is DOHDNQPHTDZACC-HKBOAZHASA-N. The full InChI is InChI=1S/C26H34N4O6/c1-17-14-22(30(2)15-17)24(32)29-21(23(31)28-20-11-6-10-19(20)25(33)34)12-7-13-27-26(35)36-16-18-8-4-3-5-9-18/h3-5,8-9,14-15,19-21H,6-7,10-13,16H2,1-2H3,(H,27,35)(H,28,31)(H,29,32)(H,33,34)/t19-,20+,21+/m1/s1.
What are the key properties of cis-(1R,2S)-2-[[(2S)-2-[(1,4-dimethylpyrrole-2-carbonyl)amino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]cyclopentane-1-carboxylic acid?
cis-(1R,2S)-2-[[(2S)-2-[(1,4-dimethylpyrrole-2-carbonyl)amino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]cyclopentane-1-carboxylic acid has a molecular weight of 498.58 g/mol, XLogP of 2.51, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-[[(2S)-2-[(1,4-dimethylpyrrole-2-carbonyl)amino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 25052336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).