[4-[[2-[(2-amino-3-methylbutanoyl)amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[3-[3-[6-carbamoyl-3-[(E)-4-[6-carbamoyl-2-(2-ethyl-5-methylpyrazol-3-yl)-8-methoxypyrimido[4,5-b]indol-9-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropylamino]-3-oxopropyl]carbamate

C62H77N19O11 — CID 170431048

About [4-[[2-[(2-amino-3-methylbutanoyl)amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[3-[3-[6-carbamoyl-3-[(E)-4-[6-carbamoyl-2-(2-ethyl-5-methylpyrazol-3-yl)-8-methoxypyrimido[4,5-b]indol-9-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropylamino]-3-oxopropyl]carbamate

[4-[[2-[(2-amino-3-methylbutanoyl)amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[3-[3-[6-carbamoyl-3-[(E)-4-[6-carbamoyl-2-(2-ethyl-5-methylpyrazol-3-yl)-8-methoxypyrimido[4,5-b]indol-9-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropylamino]-3-oxopropyl]carbamate (PubChem CID 170431048) has the molecular formula C62H77N19O11 and a molecular weight of 1264.42 g/mol. Its IUPAC name is [4-[[2-[(2-amino-3-methylbutanoyl)amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[3-[3-[6-carbamoyl-3-[(E)-4-[6-carbamoyl-2-(2-ethyl-5-methylpyrazol-3-yl)-8-methoxypyrimido[4,5-b]indol-9-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropylamino]-3-oxopropyl]carbamate.

Molecular Properties

• Compound Name: [4-[[2-[(2-amino-3-methylbutanoyl)amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[3-[3-[6-carbamoyl-3-[(E)-4-[6-carbamoyl-2-(2-ethyl-5-methylpyrazol-3-yl)-8-methoxypyrimido[4,5-b]indol-9-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropylamino]-3-oxopropyl]carbamate
• PubChem CID: 170431048
• Molecular Formula: C62H77N19O11
• Molecular Weight: 1264.42 g/mol
• Exact Mass: 1263.60
• IUPAC Name: [4-[[2-[(2-amino-3-methylbutanoyl)amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[3-[3-[6-carbamoyl-3-[(E)-4-[6-carbamoyl-2-(2-ethyl-5-methylpyrazol-3-yl)-8-methoxypyrimido[4,5-b]indol-9-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropylamino]-3-oxopropyl]carbamate
• SMILES: CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OCCCNC(=O)CCNC(=O)OCc3ccc(NC(=O)C(CCCNC(N)=O)NC(=O)C(N)C(C)C)cc3)c2n1C/C=C/Cn1c2nc(-c3cc(C)nn3CC)ncc2c2cc(C(N)=O)cc(OC)c21
• InChI: InChI=1S/C62H77N19O11/c1-8-80-45(26-35(5)76-80)55-70-32-42-41-28-38(53(64)83)30-47(90-7)51(41)78(56(42)74-55)23-10-11-24-79-52-44(73-61(79)75-58(86)46-27-36(6)77-81(46)9-2)29-39(54(65)84)31-48(52)91-25-13-21-67-49(82)19-22-69-62(89)92-33-37-15-17-40(18-16-37)71-57(85)43(14-12-20-68-60(66)88)72-59(87)50(63)34(3)4/h10-11,15-18,26-32,34,43,50H,8-9,12-14,19-25,33,63H2,1-7H3,(H2,64,83)(H2,65,84)(H,67,82)(H,69,89)(H,71,85)(H,72,87)(H3,66,68,88)(H,73,75,86)/b11-10+
• InChIKey: YWQHQTVNJNUNPO-ZHACJKMWSA-N
• XLogP: 4.42
• TPSA: 424.68 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 21
• Rotatable Bonds: 31
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1264.42
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[2-[(2-amino-3-methylbutanoyl)amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[3-[3-[6-carbamoyl-3-[(E)-4-[6-carbamoyl-2-(2-ethyl-5-methylpyrazol-3-yl)-8-methoxypyrimido[4,5-b]indol-9-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropylamino]-3-oxopropyl]carbamate?

The IUPAC name of [4-[[2-[(2-amino-3-methylbutanoyl)amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[3-[3-[6-carbamoyl-3-[(E)-4-[6-carbamoyl-2-(2-ethyl-5-methylpyrazol-3-yl)-8-methoxypyrimido[4,5-b]indol-9-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropylamino]-3-oxopropyl]carbamate (CID 170431048) is [4-[[2-[(2-amino-3-methylbutanoyl)amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[3-[3-[6-carbamoyl-3-[(E)-4-[6-carbamoyl-2-(2-ethyl-5-methylpyrazol-3-yl)-8-methoxypyrimido[4,5-b]indol-9-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropylamino]-3-oxopropyl]carbamate.

What is the SMILES notation for [4-[[2-[(2-amino-3-methylbutanoyl)amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[3-[3-[6-carbamoyl-3-[(E)-4-[6-carbamoyl-2-(2-ethyl-5-methylpyrazol-3-yl)-8-methoxypyrimido[4,5-b]indol-9-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropylamino]-3-oxopropyl]carbamate?

The canonical SMILES for [4-[[2-[(2-amino-3-methylbutanoyl)amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[3-[3-[6-carbamoyl-3-[(E)-4-[6-carbamoyl-2-(2-ethyl-5-methylpyrazol-3-yl)-8-methoxypyrimido[4,5-b]indol-9-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropylamino]-3-oxopropyl]carbamate is CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OCCCNC(=O)CCNC(=O)OCc3ccc(NC(=O)C(CCCNC(N)=O)NC(=O)C(N)C(C)C)cc3)c2n1C/C=C/Cn1c2nc(-c3cc(C)nn3CC)ncc2c2cc(C(N)=O)cc(OC)c21.

What is the InChIKey of [4-[[2-[(2-amino-3-methylbutanoyl)amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[3-[3-[6-carbamoyl-3-[(E)-4-[6-carbamoyl-2-(2-ethyl-5-methylpyrazol-3-yl)-8-methoxypyrimido[4,5-b]indol-9-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropylamino]-3-oxopropyl]carbamate?

The InChIKey is YWQHQTVNJNUNPO-ZHACJKMWSA-N. The full InChI is InChI=1S/C62H77N19O11/c1-8-80-45(26-35(5)76-80)55-70-32-42-41-28-38(53(64)83)30-47(90-7)51(41)78(56(42)74-55)23-10-11-24-79-52-44(73-61(79)75-58(86)46-27-36(6)77-81(46)9-2)29-39(54(65)84)31-48(52)91-25-13-21-67-49(82)19-22-69-62(89)92-33-37-15-17-40(18-16-37)71-57(85)43(14-12-20-68-60(66)88)72-59(87)50(63)34(3)4/h10-11,15-18,26-32,34,43,50H,8-9,12-14,19-25,33,63H2,1-7H3,(H2,64,83)(H2,65,84)(H,67,82)(H,69,89)(H,71,85)(H,72,87)(H3,66,68,88)(H,73,75,86)/b11-10+.

What are the key properties of [4-[[2-[(2-amino-3-methylbutanoyl)amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[3-[3-[6-carbamoyl-3-[(E)-4-[6-carbamoyl-2-(2-ethyl-5-methylpyrazol-3-yl)-8-methoxypyrimido[4,5-b]indol-9-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropylamino]-3-oxopropyl]carbamate?

[4-[[2-[(2-amino-3-methylbutanoyl)amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[3-[3-[6-carbamoyl-3-[(E)-4-[6-carbamoyl-2-(2-ethyl-5-methylpyrazol-3-yl)-8-methoxypyrimido[4,5-b]indol-9-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropylamino]-3-oxopropyl]carbamate has a molecular weight of 1264.42 g/mol, XLogP of 4.42, 31 rotatable bonds, 10 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[2-[(2-amino-3-methylbutanoyl)amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[3-[3-[6-carbamoyl-3-[(E)-4-[6-carbamoyl-2-(2-ethyl-5-methylpyrazol-3-yl)-8-methoxypyrimido[4,5-b]indol-9-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropylamino]-3-oxopropyl]carbamate is sourced from PubChem (CID 170431048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).