1-N,3-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1H-indol-4-ylmethylcarbamoyl)pyrrolidin-3-yl]benzene-1,3-dicarboxamide

C56H74N12O8 — CID 88912747

IUPAC1-N,3-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1H-indol-4-ylmethylcarbamoyl)pyrrolidin-3-yl]benzene-1,3-dicarboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)c2cccc(C(=O)N[C@H]3C[C@@H](C(=O)NCc4cccc5[nH]ccc45)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C3)c2)C[C@H]1C(=O)NCc1cccc2[nH]ccc12)C(C)(C)C
InChIInChI=1S/C56H74N12O8/c1-31(57-9)47(69)65-45(55(3,4)5)53(75)67-29-37(25-43(67)51(73)61-27-35-16-12-18-41-39(35)20-22-59-41)63-49(71)33-14-11-15-34(24-33)50(72)64-38-26-44(52(74)62-28-36-17-13-19-42-40(36)21-23-60-42)68(30-38)54(76)46(56(6,7)8)66-48(70)32(2)58-10/h11-24,31-32,37-38,43-46,57-60H,25-30H2,1-10H3,(H,61,73)(H,62,74)(H,63,71)(H,64,72)(H,65,69)(H,66,70)/t31-,32-,37-,38-,43-,44-,45+,46+/m0/s1
InChIKeyCWJYHEPQYYZHTJ-WIRLJDDNSA-N
MW1043.28 g/mol
LogP2.96
Rot. Bonds18

About 1-N,3-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1H-indol-4-ylmethylcarbamoyl)pyrrolidin-3-yl]benzene-1,3-dicarboxamide

1-N,3-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1H-indol-4-ylmethylcarbamoyl)pyrrolidin-3-yl]benzene-1,3-dicarboxamide (PubChem CID 88912747) has the molecular formula C56H74N12O8 and a molecular weight of 1043.28 g/mol. Its IUPAC name is 1-N,3-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1H-indol-4-ylmethylcarbamoyl)pyrrolidin-3-yl]benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N,3-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1H-indol-4-ylmethylcarbamoyl)pyrrolidin-3-yl]benzene-1,3-dicarboxamide
PubChem CID88912747
Molecular FormulaC56H74N12O8
Molecular Weight1043.28 g/mol
Exact Mass1042.58
IUPAC Name1-N,3-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1H-indol-4-ylmethylcarbamoyl)pyrrolidin-3-yl]benzene-1,3-dicarboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)c2cccc(C(=O)N[C@H]3C[C@@H](C(=O)NCc4cccc5[nH]ccc45)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C3)c2)C[C@H]1C(=O)NCc1cccc2[nH]ccc12)C(C)(C)C
InChIInChI=1S/C56H74N12O8/c1-31(57-9)47(69)65-45(55(3,4)5)53(75)67-29-37(25-43(67)51(73)61-27-35-16-12-18-41-39(35)20-22-59-41)63-49(71)33-14-11-15-34(24-33)50(72)64-38-26-44(52(74)62-28-36-17-13-19-42-40(36)21-23-60-42)68(30-38)54(76)46(56(6,7)8)66-48(70)32(2)58-10/h11-24,31-32,37-38,43-46,57-60H,25-30H2,1-10H3,(H,61,73)(H,62,74)(H,63,71)(H,64,72)(H,65,69)(H,66,70)/t31-,32-,37-,38-,43-,44-,45+,46+/m0/s1
InChIKeyCWJYHEPQYYZHTJ-WIRLJDDNSA-N
XLogP2.96
TPSA270.86 Ų
H-Bond Donors10
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001043.28
LogP ≤ 52.96
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1010

Analyze 1-N,3-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1H-indol-4-ylmethylcarbamoyl)pyrrolidin-3-yl]benzene-1,3-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1H-indol-4-ylmethylcarbamoyl)pyrrolidin-3-yl]benzene-1,3-dicarboxamide?
The IUPAC name of 1-N,3-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1H-indol-4-ylmethylcarbamoyl)pyrrolidin-3-yl]benzene-1,3-dicarboxamide (CID 88912747) is 1-N,3-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1H-indol-4-ylmethylcarbamoyl)pyrrolidin-3-yl]benzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N,3-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1H-indol-4-ylmethylcarbamoyl)pyrrolidin-3-yl]benzene-1,3-dicarboxamide?
The canonical SMILES for 1-N,3-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1H-indol-4-ylmethylcarbamoyl)pyrrolidin-3-yl]benzene-1,3-dicarboxamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)c2cccc(C(=O)N[C@H]3C[C@@H](C(=O)NCc4cccc5[nH]ccc45)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C3)c2)C[C@H]1C(=O)NCc1cccc2[nH]ccc12)C(C)(C)C.
What is the InChIKey of 1-N,3-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1H-indol-4-ylmethylcarbamoyl)pyrrolidin-3-yl]benzene-1,3-dicarboxamide?
The InChIKey is CWJYHEPQYYZHTJ-WIRLJDDNSA-N. The full InChI is InChI=1S/C56H74N12O8/c1-31(57-9)47(69)65-45(55(3,4)5)53(75)67-29-37(25-43(67)51(73)61-27-35-16-12-18-41-39(35)20-22-59-41)63-49(71)33-14-11-15-34(24-33)50(72)64-38-26-44(52(74)62-28-36-17-13-19-42-40(36)21-23-60-42)68(30-38)54(76)46(56(6,7)8)66-48(70)32(2)58-10/h11-24,31-32,37-38,43-46,57-60H,25-30H2,1-10H3,(H,61,73)(H,62,74)(H,63,71)(H,64,72)(H,65,69)(H,66,70)/t31-,32-,37-,38-,43-,44-,45+,46+/m0/s1.
What are the key properties of 1-N,3-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1H-indol-4-ylmethylcarbamoyl)pyrrolidin-3-yl]benzene-1,3-dicarboxamide?
1-N,3-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1H-indol-4-ylmethylcarbamoyl)pyrrolidin-3-yl]benzene-1,3-dicarboxamide has a molecular weight of 1043.28 g/mol, XLogP of 2.96, 18 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1H-indol-4-ylmethylcarbamoyl)pyrrolidin-3-yl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 88912747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).