[4-[[(2S)-2-[[(2S)-2-(6-aminohexanoylamino)-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[2-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]ethyl]-N-[2-[[(6aS)-2-methyl-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]ethyl]carbamate

C65H77N11O11 — CID 121476110

About [4-[[(2S)-2-[[(2S)-2-(6-aminohexanoylamino)-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[2-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]ethyl]-N-[2-[[(6aS)-2-methyl-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]ethyl]carbamate

[4-[[(2S)-2-[[(2S)-2-(6-aminohexanoylamino)-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[2-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]ethyl]-N-[2-[[(6aS)-2-methyl-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]ethyl]carbamate (PubChem CID 121476110) has the molecular formula C65H77N11O11 and a molecular weight of 1188.40 g/mol. Its IUPAC name is [4-[[(2S)-2-[[(2S)-2-(6-aminohexanoylamino)-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[2-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]ethyl]-N-[2-[[(6aS)-2-methyl-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]ethyl]carbamate.

Molecular Properties

• Compound Name: [4-[[(2S)-2-[[(2S)-2-(6-aminohexanoylamino)-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[2-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]ethyl]-N-[2-[[(6aS)-2-methyl-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]ethyl]carbamate
• PubChem CID: 121476110
• Molecular Formula: C65H77N11O11
• Molecular Weight: 1188.40 g/mol
• Exact Mass: 1187.58
• IUPAC Name: [4-[[(2S)-2-[[(2S)-2-(6-aminohexanoylamino)-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[2-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]ethyl]-N-[2-[[(6aS)-2-methyl-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]ethyl]carbamate
• SMILES: COc1cc2c(cc1OCCN(CCOc1cc3c(cc1C)C(=O)N1Cc4ccccc4C[C@H]1C=N3)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCCCN)C(C)C)cc1)N=C[C@@H]1Cc3ccccc3CN1C2=O
• InChI: InChI=1S/C65H77N11O11/c1-40(2)59(73-58(77)18-6-5-11-23-66)61(79)72-52(17-12-24-68-64(67)82)60(78)71-47-21-19-42(20-22-47)39-87-65(83)74(25-27-85-55-33-53-50(29-41(55)3)62(80)75-37-45-15-9-7-13-43(45)30-48(75)35-69-53)26-28-86-57-34-54-51(32-56(57)84-4)63(81)76-38-46-16-10-8-14-44(46)31-49(76)36-70-54/h7-10,13-16,19-22,29,32-36,40,48-49,52,59H,5-6,11-12,17-18,23-28,30-31,37-39,66H2,1-4H3,(H,71,78)(H,72,79)(H,73,77)(H3,67,68,82)/t48-,49-,52-,59-/m0/s1
• InChIKey: YQGWXJBXXGKJMG-AVFVHXGLSA-N
• XLogP: 7.20
• TPSA: 291.01 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 26
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1188.40
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-2-[[(2S)-2-(6-aminohexanoylamino)-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[2-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]ethyl]-N-[2-[[(6aS)-2-methyl-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]ethyl]carbamate?

The IUPAC name of [4-[[(2S)-2-[[(2S)-2-(6-aminohexanoylamino)-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[2-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]ethyl]-N-[2-[[(6aS)-2-methyl-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]ethyl]carbamate (CID 121476110) is [4-[[(2S)-2-[[(2S)-2-(6-aminohexanoylamino)-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[2-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]ethyl]-N-[2-[[(6aS)-2-methyl-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]ethyl]carbamate.

What is the SMILES notation for [4-[[(2S)-2-[[(2S)-2-(6-aminohexanoylamino)-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[2-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]ethyl]-N-[2-[[(6aS)-2-methyl-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]ethyl]carbamate?

The canonical SMILES for [4-[[(2S)-2-[[(2S)-2-(6-aminohexanoylamino)-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[2-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]ethyl]-N-[2-[[(6aS)-2-methyl-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]ethyl]carbamate is COc1cc2c(cc1OCCN(CCOc1cc3c(cc1C)C(=O)N1Cc4ccccc4C[C@H]1C=N3)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCCCN)C(C)C)cc1)N=C[C@@H]1Cc3ccccc3CN1C2=O.

What is the InChIKey of [4-[[(2S)-2-[[(2S)-2-(6-aminohexanoylamino)-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[2-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]ethyl]-N-[2-[[(6aS)-2-methyl-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]ethyl]carbamate?

The InChIKey is YQGWXJBXXGKJMG-AVFVHXGLSA-N. The full InChI is InChI=1S/C65H77N11O11/c1-40(2)59(73-58(77)18-6-5-11-23-66)61(79)72-52(17-12-24-68-64(67)82)60(78)71-47-21-19-42(20-22-47)39-87-65(83)74(25-27-85-55-33-53-50(29-41(55)3)62(80)75-37-45-15-9-7-13-43(45)30-48(75)35-69-53)26-28-86-57-34-54-51(32-56(57)84-4)63(81)76-38-46-16-10-8-14-44(46)31-49(76)36-70-54/h7-10,13-16,19-22,29,32-36,40,48-49,52,59H,5-6,11-12,17-18,23-28,30-31,37-39,66H2,1-4H3,(H,71,78)(H,72,79)(H,73,77)(H3,67,68,82)/t48-,49-,52-,59-/m0/s1.

What are the key properties of [4-[[(2S)-2-[[(2S)-2-(6-aminohexanoylamino)-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[2-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]ethyl]-N-[2-[[(6aS)-2-methyl-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]ethyl]carbamate?

[4-[[(2S)-2-[[(2S)-2-(6-aminohexanoylamino)-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[2-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]ethyl]-N-[2-[[(6aS)-2-methyl-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]ethyl]carbamate has a molecular weight of 1188.40 g/mol, XLogP of 7.20, 26 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-2-[[(2S)-2-(6-aminohexanoylamino)-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[2-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]ethyl]-N-[2-[[(6aS)-2-methyl-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]ethyl]carbamate is sourced from PubChem (CID 121476110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).