2-N-[(3S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-formylpyrrolidin-3-yl]-1-N-[(3S)-1-[3,3-dimethyl-2-[2-(methylamino)prop-2-enoylamino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]cyclopentane-1,2-dicarboxamide

C47H71N9O8 — CID 89194686

IUPAC2-N-[(3S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-formylpyrrolidin-3-yl]-1-N-[(3S)-1-[3,3-dimethyl-2-[2-(methylamino)prop-2-enoylamino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]cyclopentane-1,2-dicarboxamide
SMILESC=C(NC)C(=O)NC(C(=O)N1C[C@@H](NC(=O)C2CCCC2C(=O)N[C@H]2CC(C=O)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C2)CC1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C
InChIInChI=1S/C47H71N9O8/c1-26(48-9)39(58)53-37(46(3,4)5)44(63)55-23-29(21-31(55)25-57)50-41(60)33-18-14-19-34(33)42(61)51-30-22-36(43(62)52-35-20-13-16-28-15-11-12-17-32(28)35)56(24-30)45(64)38(47(6,7)8)54-40(59)27(2)49-10/h11-12,15,17,25-26,29-31,33-38,48-49H,2,13-14,16,18-24H2,1,3-10H3,(H,50,60)(H,51,61)(H,52,62)(H,53,58)(H,54,59)/t26-,29-,30-,31?,33?,34?,35+,36?,37+,38?/m0/s1
InChIKeyCCDJRWFQQRMNFR-IGPZRSJZSA-N
MW890.14 g/mol
LogP1.37
Rot. Bonds15

About 2-N-[(3S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-formylpyrrolidin-3-yl]-1-N-[(3S)-1-[3,3-dimethyl-2-[2-(methylamino)prop-2-enoylamino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]cyclopentane-1,2-dicarboxamide

2-N-[(3S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-formylpyrrolidin-3-yl]-1-N-[(3S)-1-[3,3-dimethyl-2-[2-(methylamino)prop-2-enoylamino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]cyclopentane-1,2-dicarboxamide (PubChem CID 89194686) has the molecular formula C47H71N9O8 and a molecular weight of 890.14 g/mol. Its IUPAC name is 2-N-[(3S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-formylpyrrolidin-3-yl]-1-N-[(3S)-1-[3,3-dimethyl-2-[2-(methylamino)prop-2-enoylamino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]cyclopentane-1,2-dicarboxamide.

Molecular Properties

Compound Name2-N-[(3S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-formylpyrrolidin-3-yl]-1-N-[(3S)-1-[3,3-dimethyl-2-[2-(methylamino)prop-2-enoylamino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]cyclopentane-1,2-dicarboxamide
PubChem CID89194686
Molecular FormulaC47H71N9O8
Molecular Weight890.14 g/mol
Exact Mass889.54
IUPAC Name2-N-[(3S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-formylpyrrolidin-3-yl]-1-N-[(3S)-1-[3,3-dimethyl-2-[2-(methylamino)prop-2-enoylamino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]cyclopentane-1,2-dicarboxamide
SMILESC=C(NC)C(=O)NC(C(=O)N1C[C@@H](NC(=O)C2CCCC2C(=O)N[C@H]2CC(C=O)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C2)CC1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C
InChIInChI=1S/C47H71N9O8/c1-26(48-9)39(58)53-37(46(3,4)5)44(63)55-23-29(21-31(55)25-57)50-41(60)33-18-14-19-34(33)42(61)51-30-22-36(43(62)52-35-20-13-16-28-15-11-12-17-32(28)35)56(24-30)45(64)38(47(6,7)8)54-40(59)27(2)49-10/h11-12,15,17,25-26,29-31,33-38,48-49H,2,13-14,16,18-24H2,1,3-10H3,(H,50,60)(H,51,61)(H,52,62)(H,53,58)(H,54,59)/t26-,29-,30-,31?,33?,34?,35+,36?,37+,38?/m0/s1
InChIKeyCCDJRWFQQRMNFR-IGPZRSJZSA-N
XLogP1.37
TPSA227.25 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500890.14
LogP ≤ 51.37
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-N-[(3S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-formylpyrrolidin-3-yl]-1-N-[(3S)-1-[3,3-dimethyl-2-[2-(methylamino)prop-2-enoylamino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]cyclopentane-1,2-dicarboxamide?
The IUPAC name of 2-N-[(3S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-formylpyrrolidin-3-yl]-1-N-[(3S)-1-[3,3-dimethyl-2-[2-(methylamino)prop-2-enoylamino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]cyclopentane-1,2-dicarboxamide (CID 89194686) is 2-N-[(3S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-formylpyrrolidin-3-yl]-1-N-[(3S)-1-[3,3-dimethyl-2-[2-(methylamino)prop-2-enoylamino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]cyclopentane-1,2-dicarboxamide.
What is the SMILES notation for 2-N-[(3S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-formylpyrrolidin-3-yl]-1-N-[(3S)-1-[3,3-dimethyl-2-[2-(methylamino)prop-2-enoylamino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]cyclopentane-1,2-dicarboxamide?
The canonical SMILES for 2-N-[(3S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-formylpyrrolidin-3-yl]-1-N-[(3S)-1-[3,3-dimethyl-2-[2-(methylamino)prop-2-enoylamino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]cyclopentane-1,2-dicarboxamide is C=C(NC)C(=O)NC(C(=O)N1C[C@@H](NC(=O)C2CCCC2C(=O)N[C@H]2CC(C=O)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C2)CC1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C.
What is the InChIKey of 2-N-[(3S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-formylpyrrolidin-3-yl]-1-N-[(3S)-1-[3,3-dimethyl-2-[2-(methylamino)prop-2-enoylamino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]cyclopentane-1,2-dicarboxamide?
The InChIKey is CCDJRWFQQRMNFR-IGPZRSJZSA-N. The full InChI is InChI=1S/C47H71N9O8/c1-26(48-9)39(58)53-37(46(3,4)5)44(63)55-23-29(21-31(55)25-57)50-41(60)33-18-14-19-34(33)42(61)51-30-22-36(43(62)52-35-20-13-16-28-15-11-12-17-32(28)35)56(24-30)45(64)38(47(6,7)8)54-40(59)27(2)49-10/h11-12,15,17,25-26,29-31,33-38,48-49H,2,13-14,16,18-24H2,1,3-10H3,(H,50,60)(H,51,61)(H,52,62)(H,53,58)(H,54,59)/t26-,29-,30-,31?,33?,34?,35+,36?,37+,38?/m0/s1.
What are the key properties of 2-N-[(3S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-formylpyrrolidin-3-yl]-1-N-[(3S)-1-[3,3-dimethyl-2-[2-(methylamino)prop-2-enoylamino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]cyclopentane-1,2-dicarboxamide?
2-N-[(3S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-formylpyrrolidin-3-yl]-1-N-[(3S)-1-[3,3-dimethyl-2-[2-(methylamino)prop-2-enoylamino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]cyclopentane-1,2-dicarboxamide has a molecular weight of 890.14 g/mol, XLogP of 1.37, 15 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(3S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-formylpyrrolidin-3-yl]-1-N-[(3S)-1-[3,3-dimethyl-2-[2-(methylamino)prop-2-enoylamino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]cyclopentane-1,2-dicarboxamide is sourced from PubChem (CID 89194686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).