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

C54H81N11O8 — CID 59470994

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

N-[(4S)-5-[(2S,4S)-4-amino-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxopentyl]-N'-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]pentanediamide (PubChem CID 59470994) has the molecular formula C54H81N11O8 and a molecular weight of 1012.31 g/mol. Its IUPAC name is N-[(4S)-5-[(2S,4S)-4-amino-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxopentyl]-N'-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]pentanediamide.

Molecular Properties

• Compound Name: N-[(4S)-5-[(2S,4S)-4-amino-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxopentyl]-N'-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]pentanediamide
• PubChem CID: 59470994
• Molecular Formula: C54H81N11O8
• Molecular Weight: 1012.31 g/mol
• Exact Mass: 1011.63
• IUPAC Name: N-[(4S)-5-[(2S,4S)-4-amino-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxopentyl]-N'-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]pentanediamide
• SMILES: CN[C@@H](C)C(=O)N[C@@H](CCCNC(=O)CCCC(=O)N[C@H]1C[C@@H](C(=O)NC2CCCc3ccccc32)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C1)C(=O)N1C[C@@H](N)C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21
• InChI: InChI=1S/C54H81N11O8/c1-32(56-6)48(68)62-42(52(72)64-30-36(55)28-43(64)50(70)60-40-22-12-18-34-16-8-10-20-38(34)40)24-15-27-58-45(66)25-14-26-46(67)59-37-29-44(51(71)61-41-23-13-19-35-17-9-11-21-39(35)41)65(31-37)53(73)47(54(3,4)5)63-49(69)33(2)57-7/h8-11,16-17,20-21,32-33,36-37,40-44,47,56-57H,12-15,18-19,22-31,55H2,1-7H3,(H,58,66)(H,59,67)(H,60,70)(H,61,71)(H,62,68)(H,63,69)/t32-,33-,36-,37-,40+,41?,42-,43-,44-,47+/m0/s1
• InChIKey: PLYMPPPSWRZWKQ-YDNTWOMGSA-N
• XLogP: 1.69
• TPSA: 265.30 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 21
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1012.31
LogP ≤ 5	1.69
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[(4S)-5-[(2S,4S)-4-amino-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxopentyl]-N'-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]pentanediamide (CID 59470994) is N-[(4S)-5-[(2S,4S)-4-amino-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxopentyl]-N'-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]pentanediamide.

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

The canonical SMILES for N-[(4S)-5-[(2S,4S)-4-amino-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxopentyl]-N'-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]pentanediamide is CN[C@@H](C)C(=O)N[C@@H](CCCNC(=O)CCCC(=O)N[C@H]1C[C@@H](C(=O)NC2CCCc3ccccc32)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C1)C(=O)N1C[C@@H](N)C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21.

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

The InChIKey is PLYMPPPSWRZWKQ-YDNTWOMGSA-N. The full InChI is InChI=1S/C54H81N11O8/c1-32(56-6)48(68)62-42(52(72)64-30-36(55)28-43(64)50(70)60-40-22-12-18-34-16-8-10-20-38(34)40)24-15-27-58-45(66)25-14-26-46(67)59-37-29-44(51(71)61-41-23-13-19-35-17-9-11-21-39(35)41)65(31-37)53(73)47(54(3,4)5)63-49(69)33(2)57-7/h8-11,16-17,20-21,32-33,36-37,40-44,47,56-57H,12-15,18-19,22-31,55H2,1-7H3,(H,58,66)(H,59,67)(H,60,70)(H,61,71)(H,62,68)(H,63,69)/t32-,33-,36-,37-,40+,41?,42-,43-,44-,47+/m0/s1.

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

N-[(4S)-5-[(2S,4S)-4-amino-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxopentyl]-N'-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]pentanediamide has a molecular weight of 1012.31 g/mol, XLogP of 1.69, 21 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4S)-5-[(2S,4S)-4-amino-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxopentyl]-N'-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]pentanediamide is sourced from PubChem (CID 59470994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).