2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-3-hydroxy-2-[[(2S)-3-hydroxy-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(morpholine-4-carbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-N-[2-[[1-[(3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]-methylamino]ethyl]pentanediamide

C67H103N15O16 — CID 90180578

About 2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-3-hydroxy-2-[[(2S)-3-hydroxy-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(morpholine-4-carbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-N-[2-[[1-[(3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]-methylamino]ethyl]pentanediamide

2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-3-hydroxy-2-[[(2S)-3-hydroxy-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(morpholine-4-carbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-N-[2-[[1-[(3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]-methylamino]ethyl]pentanediamide (PubChem CID 90180578) has the molecular formula C67H103N15O16 and a molecular weight of 1374.65 g/mol. Its IUPAC name is 2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-3-hydroxy-2-[[(2S)-3-hydroxy-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(morpholine-4-carbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-N-[2-[[1-[(3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]-methylamino]ethyl]pentanediamide.

Molecular Properties

• Compound Name: 2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-3-hydroxy-2-[[(2S)-3-hydroxy-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(morpholine-4-carbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-N-[2-[[1-[(3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]-methylamino]ethyl]pentanediamide
• PubChem CID: 90180578
• Molecular Formula: C67H103N15O16
• Molecular Weight: 1374.65 g/mol
• Exact Mass: 1373.77
• IUPAC Name: 2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-3-hydroxy-2-[[(2S)-3-hydroxy-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(morpholine-4-carbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-N-[2-[[1-[(3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]-methylamino]ethyl]pentanediamide
• SMILES: CCC1CN2CCc3cc(OC)c(OC)cc3C2CC1CC1c2cc(OC)c(OC)cc2CCN1C(=O)N(C)CCNC(=O)C(CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)N1CCOCC1
• InChI: InChI=1S/C67H103N15O16/c1-9-40-35-81-19-15-41-29-55(94-5)57(96-7)32-45(41)53(81)27-43(40)28-54-46-33-58(97-8)56(95-6)30-42(46)16-20-82(54)67(93)79(4)21-18-71-60(86)48(13-14-59(69)85)74-62(88)49(26-39(2)3)75-61(87)47(12-10-11-17-68)73-64(90)51(36-83)77-65(91)52(37-84)76-63(89)50(31-44-34-70-38-72-44)78-66(92)80-22-24-98-25-23-80/h29-30,32-34,38-40,43,47-54,83-84H,9-28,31,35-37,68H2,1-8H3,(H2,69,85)(H,70,72)(H,71,86)(H,73,90)(H,74,88)(H,75,87)(H,76,89)(H,77,91)(H,78,92)/t40?,43?,47-,48?,49-,50-,51-,52-,53?,54?/m0/s1
• InChIKey: FQOKMPFTWWMLBK-SOAGEISESA-N
• XLogP: 0.05
• TPSA: 418.13 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 19
• Rotatable Bonds: 35
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1374.65
LogP ≤ 5	0.05
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-3-hydroxy-2-[[(2S)-3-hydroxy-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(morpholine-4-carbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-N-[2-[[1-[(3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]-methylamino]ethyl]pentanediamide?

The IUPAC name of 2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-3-hydroxy-2-[[(2S)-3-hydroxy-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(morpholine-4-carbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-N-[2-[[1-[(3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]-methylamino]ethyl]pentanediamide (CID 90180578) is 2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-3-hydroxy-2-[[(2S)-3-hydroxy-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(morpholine-4-carbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-N-[2-[[1-[(3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]-methylamino]ethyl]pentanediamide.

What is the SMILES notation for 2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-3-hydroxy-2-[[(2S)-3-hydroxy-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(morpholine-4-carbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-N-[2-[[1-[(3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]-methylamino]ethyl]pentanediamide?

The canonical SMILES for 2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-3-hydroxy-2-[[(2S)-3-hydroxy-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(morpholine-4-carbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-N-[2-[[1-[(3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]-methylamino]ethyl]pentanediamide is CCC1CN2CCc3cc(OC)c(OC)cc3C2CC1CC1c2cc(OC)c(OC)cc2CCN1C(=O)N(C)CCNC(=O)C(CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)N1CCOCC1.

What is the InChIKey of 2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-3-hydroxy-2-[[(2S)-3-hydroxy-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(morpholine-4-carbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-N-[2-[[1-[(3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]-methylamino]ethyl]pentanediamide?

The InChIKey is FQOKMPFTWWMLBK-SOAGEISESA-N. The full InChI is InChI=1S/C67H103N15O16/c1-9-40-35-81-19-15-41-29-55(94-5)57(96-7)32-45(41)53(81)27-43(40)28-54-46-33-58(97-8)56(95-6)30-42(46)16-20-82(54)67(93)79(4)21-18-71-60(86)48(13-14-59(69)85)74-62(88)49(26-39(2)3)75-61(87)47(12-10-11-17-68)73-64(90)51(36-83)77-65(91)52(37-84)76-63(89)50(31-44-34-70-38-72-44)78-66(92)80-22-24-98-25-23-80/h29-30,32-34,38-40,43,47-54,83-84H,9-28,31,35-37,68H2,1-8H3,(H2,69,85)(H,70,72)(H,71,86)(H,73,90)(H,74,88)(H,75,87)(H,76,89)(H,77,91)(H,78,92)/t40?,43?,47-,48?,49-,50-,51-,52-,53?,54?/m0/s1.

What are the key properties of 2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-3-hydroxy-2-[[(2S)-3-hydroxy-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(morpholine-4-carbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-N-[2-[[1-[(3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]-methylamino]ethyl]pentanediamide?

2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-3-hydroxy-2-[[(2S)-3-hydroxy-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(morpholine-4-carbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-N-[2-[[1-[(3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]-methylamino]ethyl]pentanediamide has a molecular weight of 1374.65 g/mol, XLogP of 0.05, 35 rotatable bonds, 12 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-3-hydroxy-2-[[(2S)-3-hydroxy-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(morpholine-4-carbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-N-[2-[[1-[(3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]-methylamino]ethyl]pentanediamide is sourced from PubChem (CID 90180578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).