N-[(5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[hydroxy-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]methyl]pyrrolidin-3-yl]-N'-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]butanediamide

C54H82N10O8 — CID 143537825

About N-[(5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[hydroxy-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]methyl]pyrrolidin-3-yl]-N'-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]butanediamide

N-[(5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[hydroxy-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]methyl]pyrrolidin-3-yl]-N'-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]butanediamide (PubChem CID 143537825) has the molecular formula C54H82N10O8 and a molecular weight of 999.31 g/mol. Its IUPAC name is N-[(5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[hydroxy-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]methyl]pyrrolidin-3-yl]-N'-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]butanediamide.

Molecular Properties

• Compound Name: N-[(5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[hydroxy-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]methyl]pyrrolidin-3-yl]-N'-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]butanediamide
• PubChem CID: 143537825
• Molecular Formula: C54H82N10O8
• Molecular Weight: 999.31 g/mol
• Exact Mass: 998.63
• IUPAC Name: N-[(5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[hydroxy-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]methyl]pyrrolidin-3-yl]-N'-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]butanediamide
• SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)CCC(=O)NC2C[C@@H](C(O)N[C@@H]3CCCc4ccccc43)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C2)C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C
• InChI: InChI=1S/C54H82N10O8/c1-31(55-9)47(67)61-45(53(3,4)5)51(71)63-29-35(27-41(63)49(69)59-39-23-15-19-33-17-11-13-21-37(33)39)57-43(65)25-26-44(66)58-36-28-42(50(70)60-40-24-16-20-34-18-12-14-22-38(34)40)64(30-36)52(72)46(54(6,7)8)62-48(68)32(2)56-10/h11-14,17-18,21-22,31-32,35-36,39-42,45-46,49,55-56,59,69H,15-16,19-20,23-30H2,1-10H3,(H,57,65)(H,58,66)(H,60,70)(H,61,67)(H,62,68)/t31-,32-,35?,36-,39+,40+,41-,42-,45+,46+,49?/m0/s1
• InChIKey: LXOHIFDBLIKYHN-CGCROWIGSA-N
• XLogP: 2.39
• TPSA: 242.44 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	999.31
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[hydroxy-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]methyl]pyrrolidin-3-yl]-N'-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]butanediamide?

The IUPAC name of N-[(5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[hydroxy-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]methyl]pyrrolidin-3-yl]-N'-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]butanediamide (CID 143537825) is N-[(5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[hydroxy-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]methyl]pyrrolidin-3-yl]-N'-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]butanediamide.

What is the SMILES notation for N-[(5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[hydroxy-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]methyl]pyrrolidin-3-yl]-N'-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]butanediamide?

The canonical SMILES for N-[(5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[hydroxy-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]methyl]pyrrolidin-3-yl]-N'-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]butanediamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)CCC(=O)NC2C[C@@H](C(O)N[C@@H]3CCCc4ccccc43)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C2)C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C.

What is the InChIKey of N-[(5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[hydroxy-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]methyl]pyrrolidin-3-yl]-N'-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]butanediamide?

The InChIKey is LXOHIFDBLIKYHN-CGCROWIGSA-N. The full InChI is InChI=1S/C54H82N10O8/c1-31(55-9)47(67)61-45(53(3,4)5)51(71)63-29-35(27-41(63)49(69)59-39-23-15-19-33-17-11-13-21-37(33)39)57-43(65)25-26-44(66)58-36-28-42(50(70)60-40-24-16-20-34-18-12-14-22-38(34)40)64(30-36)52(72)46(54(6,7)8)62-48(68)32(2)56-10/h11-14,17-18,21-22,31-32,35-36,39-42,45-46,49,55-56,59,69H,15-16,19-20,23-30H2,1-10H3,(H,57,65)(H,58,66)(H,60,70)(H,61,67)(H,62,68)/t31-,32-,35?,36-,39+,40+,41-,42-,45+,46+,49?/m0/s1.

What are the key properties of N-[(5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[hydroxy-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]methyl]pyrrolidin-3-yl]-N'-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]butanediamide?

N-[(5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[hydroxy-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]methyl]pyrrolidin-3-yl]-N'-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]butanediamide has a molecular weight of 999.31 g/mol, XLogP of 2.39, 18 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[hydroxy-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]methyl]pyrrolidin-3-yl]-N'-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]butanediamide is sourced from PubChem (CID 143537825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).