[5-[5-[5-[[4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]-4-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentoxy]-2-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamic acid

C63H82N10O18 — CID 135184665

About [5-[5-[5-[[4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]-4-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentoxy]-2-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamic acid

[5-[5-[5-[[4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]-4-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentoxy]-2-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamic acid (PubChem CID 135184665) has the molecular formula C63H82N10O18 and a molecular weight of 1267.40 g/mol. Its IUPAC name is [5-[5-[5-[[4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]-4-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentoxy]-2-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamic acid.

Molecular Properties

• Compound Name: [5-[5-[5-[[4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]-4-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentoxy]-2-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamic acid
• PubChem CID: 135184665
• Molecular Formula: C63H82N10O18
• Molecular Weight: 1267.40 g/mol
• Exact Mass: 1266.58
• IUPAC Name: [5-[5-[5-[[4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]-4-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentoxy]-2-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamic acid
• SMILES: C=C1C[C@@H](CO)N(C(=O)c2cc(OC)c(OCCCCCOc3cc(NC(=O)OCc4ccc(NC(=O)C(CCCNC(N)=O)NC(=O)C(NC(=O)CCCCCN5C(=O)C=CC5=O)C(C)C)cc4)c(C(=O)N4CC(=C)C[C@H]4CO)cc3OC)cc2NC(=O)O)C1
• InChI: InChI=1S/C63H82N10O18/c1-37(2)56(70-53(76)15-9-7-10-23-71-54(77)20-21-55(71)78)58(80)67-46(14-13-22-65-61(64)83)57(79)66-41-18-16-40(17-19-41)36-91-63(86)69-48-31-52(50(88-6)29-45(48)60(82)73-33-39(4)27-43(73)35-75)90-25-12-8-11-24-89-51-30-47(68-62(84)85)44(28-49(51)87-5)59(81)72-32-38(3)26-42(72)34-74/h16-21,28-31,37,42-43,46,56,68,74-75H,3-4,7-15,22-27,32-36H2,1-2,5-6H3,(H,66,79)(H,67,80)(H,69,86)(H,70,76)(H,84,85)(H3,64,65,83)/t42-,43-,46?,56?/m0/s1
• InChIKey: SCQQIURHYXVNTA-ULBVTYCRSA-N
• XLogP: 5.19
• TPSA: 385.46 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 17
• Rotatable Bonds: 34
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1267.40
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-[5-[5-[[4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]-4-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentoxy]-2-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamic acid?

The IUPAC name of [5-[5-[5-[[4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]-4-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentoxy]-2-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamic acid (CID 135184665) is [5-[5-[5-[[4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]-4-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentoxy]-2-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamic acid.

What is the SMILES notation for [5-[5-[5-[[4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]-4-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentoxy]-2-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamic acid?

The canonical SMILES for [5-[5-[5-[[4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]-4-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentoxy]-2-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamic acid is C=C1C[C@@H](CO)N(C(=O)c2cc(OC)c(OCCCCCOc3cc(NC(=O)OCc4ccc(NC(=O)C(CCCNC(N)=O)NC(=O)C(NC(=O)CCCCCN5C(=O)C=CC5=O)C(C)C)cc4)c(C(=O)N4CC(=C)C[C@H]4CO)cc3OC)cc2NC(=O)O)C1.

What is the InChIKey of [5-[5-[5-[[4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]-4-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentoxy]-2-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamic acid?

The InChIKey is SCQQIURHYXVNTA-ULBVTYCRSA-N. The full InChI is InChI=1S/C63H82N10O18/c1-37(2)56(70-53(76)15-9-7-10-23-71-54(77)20-21-55(71)78)58(80)67-46(14-13-22-65-61(64)83)57(79)66-41-18-16-40(17-19-41)36-91-63(86)69-48-31-52(50(88-6)29-45(48)60(82)73-33-39(4)27-43(73)35-75)90-25-12-8-11-24-89-51-30-47(68-62(84)85)44(28-49(51)87-5)59(81)72-32-38(3)26-42(72)34-74/h16-21,28-31,37,42-43,46,56,68,74-75H,3-4,7-15,22-27,32-36H2,1-2,5-6H3,(H,66,79)(H,67,80)(H,69,86)(H,70,76)(H,84,85)(H3,64,65,83)/t42-,43-,46?,56?/m0/s1.

What are the key properties of [5-[5-[5-[[4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]-4-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentoxy]-2-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamic acid?

[5-[5-[5-[[4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]-4-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentoxy]-2-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamic acid has a molecular weight of 1267.40 g/mol, XLogP of 5.19, 34 rotatable bonds, 10 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[5-[5-[[4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]-4-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentoxy]-2-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamic acid is sourced from PubChem (CID 135184665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).