5-amino-1-N,3-N-bis[(3S,5S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide

C56H77N11O8 — CID 58384510

About 5-amino-1-N,3-N-bis[(3S,5S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide

5-amino-1-N,3-N-bis[(3S,5S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide (PubChem CID 58384510) has the molecular formula C56H77N11O8 and a molecular weight of 1032.30 g/mol. Its IUPAC name is 5-amino-1-N,3-N-bis[(3S,5S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 5-amino-1-N,3-N-bis[(3S,5S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide
• PubChem CID: 58384510
• Molecular Formula: C56H77N11O8
• Molecular Weight: 1032.30 g/mol
• Exact Mass: 1031.60
• IUPAC Name: 5-amino-1-N,3-N-bis[(3S,5S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide
• SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)c2cc(N)cc(C(=O)N[C@H]3C[C@@H](C(=O)N[C@@H]4CCCc5ccccc54)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)C)C3)c2)C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)C
• InChI: InChI=1S/C56H77N11O8/c1-30(2)47(64-49(68)32(5)58-7)55(74)66-28-39(26-45(66)53(72)62-43-21-13-17-34-15-9-11-19-41(34)43)60-51(70)36-23-37(25-38(57)24-36)52(71)61-40-27-46(54(73)63-44-22-14-18-35-16-10-12-20-42(35)44)67(29-40)56(75)48(31(3)4)65-50(69)33(6)59-8/h9-12,15-16,19-20,23-25,30-33,39-40,43-48,58-59H,13-14,17-18,21-22,26-29,57H2,1-8H3,(H,60,70)(H,61,71)(H,62,72)(H,63,73)(H,64,68)(H,65,69)/t32-,33-,39-,40-,43+,44+,45-,46-,47-,48-/m0/s1
• InChIKey: IEBMJTNUBYSYQO-WHJAWDDYSA-N
• XLogP: 2.55
• TPSA: 265.30 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1032.30
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-amino-1-N,3-N-bis[(3S,5S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide (CID 58384510) is 5-amino-1-N,3-N-bis[(3S,5S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide.

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

The canonical SMILES for 5-amino-1-N,3-N-bis[(3S,5S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)c2cc(N)cc(C(=O)N[C@H]3C[C@@H](C(=O)N[C@@H]4CCCc5ccccc54)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)C)C3)c2)C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)C.

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

The InChIKey is IEBMJTNUBYSYQO-WHJAWDDYSA-N. The full InChI is InChI=1S/C56H77N11O8/c1-30(2)47(64-49(68)32(5)58-7)55(74)66-28-39(26-45(66)53(72)62-43-21-13-17-34-15-9-11-19-41(34)43)60-51(70)36-23-37(25-38(57)24-36)52(71)61-40-27-46(54(73)63-44-22-14-18-35-16-10-12-20-42(35)44)67(29-40)56(75)48(31(3)4)65-50(69)33(6)59-8/h9-12,15-16,19-20,23-25,30-33,39-40,43-48,58-59H,13-14,17-18,21-22,26-29,57H2,1-8H3,(H,60,70)(H,61,71)(H,62,72)(H,63,73)(H,64,68)(H,65,69)/t32-,33-,39-,40-,43+,44+,45-,46-,47-,48-/m0/s1.

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

5-amino-1-N,3-N-bis[(3S,5S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide has a molecular weight of 1032.30 g/mol, XLogP of 2.55, 18 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-1-N,3-N-bis[(3S,5S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 58384510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).