(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[2-[3-[2-[(3R,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1H-inden-4-ylmethylcarbamoyl)pyrrolidin-3-yl]acetyl]phenyl]-2-oxoethyl]-N-(1H-inden-4-ylmethyl)pyrrolidine-2-carboxamide

C60H78N8O8 — CID 58384254

About (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[2-[3-[2-[(3R,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1H-inden-4-ylmethylcarbamoyl)pyrrolidin-3-yl]acetyl]phenyl]-2-oxoethyl]-N-(1H-inden-4-ylmethyl)pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[2-[3-[2-[(3R,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1H-inden-4-ylmethylcarbamoyl)pyrrolidin-3-yl]acetyl]phenyl]-2-oxoethyl]-N-(1H-inden-4-ylmethyl)pyrrolidine-2-carboxamide (PubChem CID 58384254) has the molecular formula C60H78N8O8 and a molecular weight of 1039.33 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[2-[3-[2-[(3R,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1H-inden-4-ylmethylcarbamoyl)pyrrolidin-3-yl]acetyl]phenyl]-2-oxoethyl]-N-(1H-inden-4-ylmethyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[2-[3-[2-[(3R,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1H-inden-4-ylmethylcarbamoyl)pyrrolidin-3-yl]acetyl]phenyl]-2-oxoethyl]-N-(1H-inden-4-ylmethyl)pyrrolidine-2-carboxamide
• PubChem CID: 58384254
• Molecular Formula: C60H78N8O8
• Molecular Weight: 1039.33 g/mol
• Exact Mass: 1038.59
• IUPAC Name: (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[2-[3-[2-[(3R,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1H-inden-4-ylmethylcarbamoyl)pyrrolidin-3-yl]acetyl]phenyl]-2-oxoethyl]-N-(1H-inden-4-ylmethyl)pyrrolidine-2-carboxamide
• SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](CC(=O)c2cccc(C(=O)C[C@H]3C[C@@H](C(=O)NCc4cccc5c4C=CC5)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C3)c2)C[C@H]1C(=O)NCc1cccc2c1C=CC2)C(C)(C)C
• InChI: InChI=1S/C60H78N8O8/c1-35(61-9)53(71)65-51(59(3,4)5)57(75)67-33-37(26-47(67)55(73)63-31-43-22-11-16-39-18-14-24-45(39)43)28-49(69)41-20-13-21-42(30-41)50(70)29-38-27-48(56(74)64-32-44-23-12-17-40-19-15-25-46(40)44)68(34-38)58(76)52(60(6,7)8)66-54(72)36(2)62-10/h11-17,20-25,30,35-38,47-48,51-52,61-62H,18-19,26-29,31-34H2,1-10H3,(H,63,73)(H,64,74)(H,65,71)(H,66,72)/t35-,36-,37+,38+,47-,48-,51+,52+/m0/s1
• InChIKey: NSSXCLWMHRPZJP-AHAWOLCKSA-N
• XLogP: 5.32
• TPSA: 215.22 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1039.33
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[2-[3-[2-[(3R,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1H-inden-4-ylmethylcarbamoyl)pyrrolidin-3-yl]acetyl]phenyl]-2-oxoethyl]-N-(1H-inden-4-ylmethyl)pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[2-[3-[2-[(3R,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1H-inden-4-ylmethylcarbamoyl)pyrrolidin-3-yl]acetyl]phenyl]-2-oxoethyl]-N-(1H-inden-4-ylmethyl)pyrrolidine-2-carboxamide (CID 58384254) is (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[2-[3-[2-[(3R,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1H-inden-4-ylmethylcarbamoyl)pyrrolidin-3-yl]acetyl]phenyl]-2-oxoethyl]-N-(1H-inden-4-ylmethyl)pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[2-[3-[2-[(3R,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1H-inden-4-ylmethylcarbamoyl)pyrrolidin-3-yl]acetyl]phenyl]-2-oxoethyl]-N-(1H-inden-4-ylmethyl)pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[2-[3-[2-[(3R,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1H-inden-4-ylmethylcarbamoyl)pyrrolidin-3-yl]acetyl]phenyl]-2-oxoethyl]-N-(1H-inden-4-ylmethyl)pyrrolidine-2-carboxamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](CC(=O)c2cccc(C(=O)C[C@H]3C[C@@H](C(=O)NCc4cccc5c4C=CC5)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C3)c2)C[C@H]1C(=O)NCc1cccc2c1C=CC2)C(C)(C)C.

What is the InChIKey of (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[2-[3-[2-[(3R,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1H-inden-4-ylmethylcarbamoyl)pyrrolidin-3-yl]acetyl]phenyl]-2-oxoethyl]-N-(1H-inden-4-ylmethyl)pyrrolidine-2-carboxamide?

The InChIKey is NSSXCLWMHRPZJP-AHAWOLCKSA-N. The full InChI is InChI=1S/C60H78N8O8/c1-35(61-9)53(71)65-51(59(3,4)5)57(75)67-33-37(26-47(67)55(73)63-31-43-22-11-16-39-18-14-24-45(39)43)28-49(69)41-20-13-21-42(30-41)50(70)29-38-27-48(56(74)64-32-44-23-12-17-40-19-15-25-46(40)44)68(34-38)58(76)52(60(6,7)8)66-54(72)36(2)62-10/h11-17,20-25,30,35-38,47-48,51-52,61-62H,18-19,26-29,31-34H2,1-10H3,(H,63,73)(H,64,74)(H,65,71)(H,66,72)/t35-,36-,37+,38+,47-,48-,51+,52+/m0/s1.

What are the key properties of (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[2-[3-[2-[(3R,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1H-inden-4-ylmethylcarbamoyl)pyrrolidin-3-yl]acetyl]phenyl]-2-oxoethyl]-N-(1H-inden-4-ylmethyl)pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[2-[3-[2-[(3R,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1H-inden-4-ylmethylcarbamoyl)pyrrolidin-3-yl]acetyl]phenyl]-2-oxoethyl]-N-(1H-inden-4-ylmethyl)pyrrolidine-2-carboxamide has a molecular weight of 1039.33 g/mol, XLogP of 5.32, 20 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[2-[3-[2-[(3R,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1H-inden-4-ylmethylcarbamoyl)pyrrolidin-3-yl]acetyl]phenyl]-2-oxoethyl]-N-(1H-inden-4-ylmethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 58384254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).