1-N,3-N-bis[(3S,5S)-1-[(2S)-2-[[(2S)-3-hydroxy-2-(methylamino)propanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide

C54H76N10O10 — CID 88912778

About 1-N,3-N-bis[(3S,5S)-1-[(2S)-2-[[(2S)-3-hydroxy-2-(methylamino)propanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide

1-N,3-N-bis[(3S,5S)-1-[(2S)-2-[[(2S)-3-hydroxy-2-(methylamino)propanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide (PubChem CID 88912778) has the molecular formula C54H76N10O10 and a molecular weight of 1025.26 g/mol. Its IUPAC name is 1-N,3-N-bis[(3S,5S)-1-[(2S)-2-[[(2S)-3-hydroxy-2-(methylamino)propanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-N,3-N-bis[(3S,5S)-1-[(2S)-2-[[(2S)-3-hydroxy-2-(methylamino)propanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide
• PubChem CID: 88912778
• Molecular Formula: C54H76N10O10
• Molecular Weight: 1025.26 g/mol
• Exact Mass: 1024.57
• IUPAC Name: 1-N,3-N-bis[(3S,5S)-1-[(2S)-2-[[(2S)-3-hydroxy-2-(methylamino)propanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide
• SMILES: CN[C@@H](CO)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)c2cccc(C(=O)N[C@H]3C[C@@H](C(=O)N[C@H](C)c4ccccc4)N(C(=O)[C@@H](NC(=O)[C@H](CO)NC)C(C)(C)C)C3)c2)C[C@H]1C(=O)N[C@H](C)c1ccccc1)C(C)(C)C
• InChI: InChI=1S/C54H76N10O10/c1-31(33-18-13-11-14-19-33)57-49(71)41-25-37(27-63(41)51(73)43(53(3,4)5)61-47(69)39(29-65)55-9)59-45(67)35-22-17-23-36(24-35)46(68)60-38-26-42(50(72)58-32(2)34-20-15-12-16-21-34)64(28-38)52(74)44(54(6,7)8)62-48(70)40(30-66)56-10/h11-24,31-32,37-44,55-56,65-66H,25-30H2,1-10H3,(H,57,71)(H,58,72)(H,59,67)(H,60,68)(H,61,69)(H,62,70)/t31-,32-,37+,38+,39+,40+,41+,42+,43-,44-/m1/s1
• InChIKey: NSMZPRVSBYOBFW-MHDLSTTISA-N
• XLogP: 1.06
• TPSA: 279.74 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1025.26
LogP ≤ 5	1.06
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-bis[(3S,5S)-1-[(2S)-2-[[(2S)-3-hydroxy-2-(methylamino)propanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide?

The IUPAC name of 1-N,3-N-bis[(3S,5S)-1-[(2S)-2-[[(2S)-3-hydroxy-2-(methylamino)propanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide (CID 88912778) is 1-N,3-N-bis[(3S,5S)-1-[(2S)-2-[[(2S)-3-hydroxy-2-(methylamino)propanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide.

What is the SMILES notation for 1-N,3-N-bis[(3S,5S)-1-[(2S)-2-[[(2S)-3-hydroxy-2-(methylamino)propanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide?

The canonical SMILES for 1-N,3-N-bis[(3S,5S)-1-[(2S)-2-[[(2S)-3-hydroxy-2-(methylamino)propanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide is CN[C@@H](CO)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)c2cccc(C(=O)N[C@H]3C[C@@H](C(=O)N[C@H](C)c4ccccc4)N(C(=O)[C@@H](NC(=O)[C@H](CO)NC)C(C)(C)C)C3)c2)C[C@H]1C(=O)N[C@H](C)c1ccccc1)C(C)(C)C.

What is the InChIKey of 1-N,3-N-bis[(3S,5S)-1-[(2S)-2-[[(2S)-3-hydroxy-2-(methylamino)propanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide?

The InChIKey is NSMZPRVSBYOBFW-MHDLSTTISA-N. The full InChI is InChI=1S/C54H76N10O10/c1-31(33-18-13-11-14-19-33)57-49(71)41-25-37(27-63(41)51(73)43(53(3,4)5)61-47(69)39(29-65)55-9)59-45(67)35-22-17-23-36(24-35)46(68)60-38-26-42(50(72)58-32(2)34-20-15-12-16-21-34)64(28-38)52(74)44(54(6,7)8)62-48(70)40(30-66)56-10/h11-24,31-32,37-44,55-56,65-66H,25-30H2,1-10H3,(H,57,71)(H,58,72)(H,59,67)(H,60,68)(H,61,69)(H,62,70)/t31-,32-,37+,38+,39+,40+,41+,42+,43-,44-/m1/s1.

What are the key properties of 1-N,3-N-bis[(3S,5S)-1-[(2S)-2-[[(2S)-3-hydroxy-2-(methylamino)propanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide?

1-N,3-N-bis[(3S,5S)-1-[(2S)-2-[[(2S)-3-hydroxy-2-(methylamino)propanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide has a molecular weight of 1025.26 g/mol, XLogP of 1.06, 20 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N,3-N-bis[(3S,5S)-1-[(2S)-2-[[(2S)-3-hydroxy-2-(methylamino)propanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 88912778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).