[(2S)-5-amino-1-[[3-[[(2S,7S)-6-[[2-[[(2S)-2-[[(2S)-1-[2-[2-[2-(2,5-dioxopyrrol-1-yl)acetyl]hydrazinyl]acetyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-7-methyl-3,5-dioxononan-2-yl]amino]-2-oxopropyl]amino]-1,5-dioxopentan-2-yl]carbamic acid

C40H61N11O14 — CID 118228991

About [(2S)-5-amino-1-[[3-[[(2S,7S)-6-[[2-[[(2S)-2-[[(2S)-1-[2-[2-[2-(2,5-dioxopyrrol-1-yl)acetyl]hydrazinyl]acetyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-7-methyl-3,5-dioxononan-2-yl]amino]-2-oxopropyl]amino]-1,5-dioxopentan-2-yl]carbamic acid

[(2S)-5-amino-1-[[3-[[(2S,7S)-6-[[2-[[(2S)-2-[[(2S)-1-[2-[2-[2-(2,5-dioxopyrrol-1-yl)acetyl]hydrazinyl]acetyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-7-methyl-3,5-dioxononan-2-yl]amino]-2-oxopropyl]amino]-1,5-dioxopentan-2-yl]carbamic acid (PubChem CID 118228991) has the molecular formula C40H61N11O14 and a molecular weight of 919.99 g/mol. Its IUPAC name is [(2S)-5-amino-1-[[3-[[(2S,7S)-6-[[2-[[(2S)-2-[[(2S)-1-[2-[2-[2-(2,5-dioxopyrrol-1-yl)acetyl]hydrazinyl]acetyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-7-methyl-3,5-dioxononan-2-yl]amino]-2-oxopropyl]amino]-1,5-dioxopentan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [(2S)-5-amino-1-[[3-[[(2S,7S)-6-[[2-[[(2S)-2-[[(2S)-1-[2-[2-[2-(2,5-dioxopyrrol-1-yl)acetyl]hydrazinyl]acetyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-7-methyl-3,5-dioxononan-2-yl]amino]-2-oxopropyl]amino]-1,5-dioxopentan-2-yl]carbamic acid
• PubChem CID: 118228991
• Molecular Formula: C40H61N11O14
• Molecular Weight: 919.99 g/mol
• Exact Mass: 919.44
• IUPAC Name: [(2S)-5-amino-1-[[3-[[(2S,7S)-6-[[2-[[(2S)-2-[[(2S)-1-[2-[2-[2-(2,5-dioxopyrrol-1-yl)acetyl]hydrazinyl]acetyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-7-methyl-3,5-dioxononan-2-yl]amino]-2-oxopropyl]amino]-1,5-dioxopentan-2-yl]carbamic acid
• SMILES: CC[C@H](C)C(NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)CNNC(=O)CN1C(=O)C=CC1=O)C(=O)CC(=O)[C@H](C)NCC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)O
• InChI: InChI=1S/C40H61N11O14/c1-6-22(4)36(29(54)15-28(53)23(5)42-16-24(52)17-43-37(61)25(47-40(64)65)9-10-30(41)55)48-31(56)18-44-38(62)26(14-21(2)3)46-39(63)27-8-7-13-50(27)35(60)19-45-49-32(57)20-51-33(58)11-12-34(51)59/h11-12,21-23,25-27,36,42,45,47H,6-10,13-20H2,1-5H3,(H2,41,55)(H,43,61)(H,44,62)(H,46,63)(H,48,56)(H,49,57)(H,64,65)/t22-,23-,25-,26-,27-,36?/m0/s1
• InChIKey: SMFABEMKKLKFOC-VACBSKJWSA-N
• XLogP: -4.21
• TPSA: 370.88 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 15
• Rotatable Bonds: 29
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	919.99
LogP ≤ 5	-4.21
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-5-amino-1-[[3-[[(2S,7S)-6-[[2-[[(2S)-2-[[(2S)-1-[2-[2-[2-(2,5-dioxopyrrol-1-yl)acetyl]hydrazinyl]acetyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-7-methyl-3,5-dioxononan-2-yl]amino]-2-oxopropyl]amino]-1,5-dioxopentan-2-yl]carbamic acid?

The IUPAC name of [(2S)-5-amino-1-[[3-[[(2S,7S)-6-[[2-[[(2S)-2-[[(2S)-1-[2-[2-[2-(2,5-dioxopyrrol-1-yl)acetyl]hydrazinyl]acetyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-7-methyl-3,5-dioxononan-2-yl]amino]-2-oxopropyl]amino]-1,5-dioxopentan-2-yl]carbamic acid (CID 118228991) is [(2S)-5-amino-1-[[3-[[(2S,7S)-6-[[2-[[(2S)-2-[[(2S)-1-[2-[2-[2-(2,5-dioxopyrrol-1-yl)acetyl]hydrazinyl]acetyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-7-methyl-3,5-dioxononan-2-yl]amino]-2-oxopropyl]amino]-1,5-dioxopentan-2-yl]carbamic acid.

What is the SMILES notation for [(2S)-5-amino-1-[[3-[[(2S,7S)-6-[[2-[[(2S)-2-[[(2S)-1-[2-[2-[2-(2,5-dioxopyrrol-1-yl)acetyl]hydrazinyl]acetyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-7-methyl-3,5-dioxononan-2-yl]amino]-2-oxopropyl]amino]-1,5-dioxopentan-2-yl]carbamic acid?

The canonical SMILES for [(2S)-5-amino-1-[[3-[[(2S,7S)-6-[[2-[[(2S)-2-[[(2S)-1-[2-[2-[2-(2,5-dioxopyrrol-1-yl)acetyl]hydrazinyl]acetyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-7-methyl-3,5-dioxononan-2-yl]amino]-2-oxopropyl]amino]-1,5-dioxopentan-2-yl]carbamic acid is CC[C@H](C)C(NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)CNNC(=O)CN1C(=O)C=CC1=O)C(=O)CC(=O)[C@H](C)NCC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)O.

What is the InChIKey of [(2S)-5-amino-1-[[3-[[(2S,7S)-6-[[2-[[(2S)-2-[[(2S)-1-[2-[2-[2-(2,5-dioxopyrrol-1-yl)acetyl]hydrazinyl]acetyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-7-methyl-3,5-dioxononan-2-yl]amino]-2-oxopropyl]amino]-1,5-dioxopentan-2-yl]carbamic acid?

The InChIKey is SMFABEMKKLKFOC-VACBSKJWSA-N. The full InChI is InChI=1S/C40H61N11O14/c1-6-22(4)36(29(54)15-28(53)23(5)42-16-24(52)17-43-37(61)25(47-40(64)65)9-10-30(41)55)48-31(56)18-44-38(62)26(14-21(2)3)46-39(63)27-8-7-13-50(27)35(60)19-45-49-32(57)20-51-33(58)11-12-34(51)59/h11-12,21-23,25-27,36,42,45,47H,6-10,13-20H2,1-5H3,(H2,41,55)(H,43,61)(H,44,62)(H,46,63)(H,48,56)(H,49,57)(H,64,65)/t22-,23-,25-,26-,27-,36?/m0/s1.

What are the key properties of [(2S)-5-amino-1-[[3-[[(2S,7S)-6-[[2-[[(2S)-2-[[(2S)-1-[2-[2-[2-(2,5-dioxopyrrol-1-yl)acetyl]hydrazinyl]acetyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-7-methyl-3,5-dioxononan-2-yl]amino]-2-oxopropyl]amino]-1,5-dioxopentan-2-yl]carbamic acid?

[(2S)-5-amino-1-[[3-[[(2S,7S)-6-[[2-[[(2S)-2-[[(2S)-1-[2-[2-[2-(2,5-dioxopyrrol-1-yl)acetyl]hydrazinyl]acetyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-7-methyl-3,5-dioxononan-2-yl]amino]-2-oxopropyl]amino]-1,5-dioxopentan-2-yl]carbamic acid has a molecular weight of 919.99 g/mol, XLogP of -4.21, 29 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-5-amino-1-[[3-[[(2S,7S)-6-[[2-[[(2S)-2-[[(2S)-1-[2-[2-[2-(2,5-dioxopyrrol-1-yl)acetyl]hydrazinyl]acetyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-7-methyl-3,5-dioxononan-2-yl]amino]-2-oxopropyl]amino]-1,5-dioxopentan-2-yl]carbamic acid is sourced from PubChem (CID 118228991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).