[4-[[(2S)-2-[[(2S)-3-methyl-2-[[2-[[2-[[4-oxo-4-(5-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)butanoyl]amino]acetyl]amino]acetyl]amino]butanoyl]amino]propanoyl]amino]phenyl]methyl (6aS)-3-[5-[(6aS)-2-methoxy-11-oxospiro[7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-3-yl]oxypentoxy]-6-hydroxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate — IUPAC name, SMILES, InChIKey & properties

Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About [4-[[(2S)-2-[[(2S)-3-methyl-2-[[2-[[2-[[4-oxo-4-(5-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)butanoyl]amino]acetyl]amino]acetyl]amino]butanoyl]amino]propanoyl]amino]phenyl]methyl (6aS)-3-[5-[(6aS)-2-methoxy-11-oxospiro[7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-3-yl]oxypentoxy]-6-hydroxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate

[4-[[(2S)-2-[[(2S)-3-methyl-2-[[2-[[2-[[4-oxo-4-(5-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)butanoyl]amino]acetyl]amino]acetyl]amino]butanoyl]amino]propanoyl]amino]phenyl]methyl (6aS)-3-[5-[(6aS)-2-methoxy-11-oxospiro[7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-3-yl]oxypentoxy]-6-hydroxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate (PubChem CID 166946262) has the molecular formula C77H89N13O15 and a molecular weight of 1436.63 g/mol. Its IUPAC name is [4-[[(2S)-2-[[(2S)-3-methyl-2-[[2-[[2-[[4-oxo-4-(5-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)butanoyl]amino]acetyl]amino]acetyl]amino]butanoyl]amino]propanoyl]amino]phenyl]methyl (6aS)-3-[5-[(6aS)-2-methoxy-11-oxospiro[7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-3-yl]oxypentoxy]-6-hydroxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate.

Molecular Properties

Compound Name	[4-[[(2S)-2-[[(2S)-3-methyl-2-[[2-[[2-[[4-oxo-4-(5-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)butanoyl]amino]acetyl]amino]acetyl]amino]butanoyl]amino]propanoyl]amino]phenyl]methyl (6aS)-3-[5-[(6aS)-2-methoxy-11-oxospiro[7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-3-yl]oxypentoxy]-6-hydroxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate
PubChem CID	166946262
Molecular Formula	C77H89N13O15
Molecular Weight	1436.63 g/mol
Exact Mass	1435.66
IUPAC Name	[4-[[(2S)-2-[[(2S)-3-methyl-2-[[2-[[2-[[4-oxo-4-(5-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)butanoyl]amino]acetyl]amino]acetyl]amino]butanoyl]amino]propanoyl]amino]phenyl]methyl (6aS)-3-[5-[(6aS)-2-methoxy-11-oxospiro[7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-3-yl]oxypentoxy]-6-hydroxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate
SMILES	COc1cc2c(cc1OCCCCCOc1cc3c(cc1OC)C(=O)N1CC4(CC4)C[C@H]1C(O)N3C(=O)OCc1ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CNC(=O)CNC(=O)CCC(=O)N3Cc4ccccc4-c4nnn(C(C)C)c4-c4ccccc43)C(C)C)cc1)N=C[C@@H]1CC3(CC3)CN1C2=O
InChI	InChI=1S/C77H89N13O15/c1-44(2)67(83-65(93)39-80-64(92)38-79-63(91)23-24-66(94)86-40-48-15-9-10-16-51(48)68-69(90(45(3)4)85-84-68)52-17-11-12-18-56(52)86)71(96)81-46(5)70(95)82-49-21-19-47(20-22-49)41-105-75(100)89-57-34-62(60(102-7)32-54(57)73(98)88-43-77(27-28-77)36-58(88)74(89)99)104-30-14-8-13-29-103-61-33-55-53(31-59(61)101-6)72(97)87-42-76(25-26-76)35-50(87)37-78-55/h9-12,15-22,31-34,37,44-46,50,58,67,74,99H,8,13-14,23-30,35-36,38-43H2,1-7H3,(H,79,91)(H,80,92)(H,81,96)(H,82,95)(H,83,93)/t46-,50-,58-,67-,74?/m0/s1
InChIKey	MFSKKVRZALHOSL-HGXXVMECSA-N
XLogP	8.16
TPSA	336.19 Å²
H-Bond Donors	6
H-Bond Acceptors	19
Rotatable Bonds	26
Heavy Atoms	105
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1436.63
LogP ≤ 5	8.16
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Analyze [4-[[(2S)-2-[[(2S)-3-methyl-2-[[2-[[2-[[4-oxo-4-(5-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)butanoyl]amino]acetyl]amino]acetyl]amino]butanoyl]amino]propanoyl]amino]phenyl]methyl (6aS)-3-[5-[(6aS)-2-methoxy-11-oxospiro[7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-3-yl]oxypentoxy]-6-hydroxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-2-[[(2S)-3-methyl-2-[[2-[[2-[[4-oxo-4-(5-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)butanoyl]amino]acetyl]amino]acetyl]amino]butanoyl]amino]propanoyl]amino]phenyl]methyl (6aS)-3-[5-[(6aS)-2-methoxy-11-oxospiro[7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-3-yl]oxypentoxy]-6-hydroxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate?

The IUPAC name of [4-[[(2S)-2-[[(2S)-3-methyl-2-[[2-[[2-[[4-oxo-4-(5-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)butanoyl]amino]acetyl]amino]acetyl]amino]butanoyl]amino]propanoyl]amino]phenyl]methyl (6aS)-3-[5-[(6aS)-2-methoxy-11-oxospiro[7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-3-yl]oxypentoxy]-6-hydroxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate (CID 166946262) is [4-[[(2S)-2-[[(2S)-3-methyl-2-[[2-[[2-[[4-oxo-4-(5-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)butanoyl]amino]acetyl]amino]acetyl]amino]butanoyl]amino]propanoyl]amino]phenyl]methyl (6aS)-3-[5-[(6aS)-2-methoxy-11-oxospiro[7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-3-yl]oxypentoxy]-6-hydroxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate.

What is the SMILES notation for [4-[[(2S)-2-[[(2S)-3-methyl-2-[[2-[[2-[[4-oxo-4-(5-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)butanoyl]amino]acetyl]amino]acetyl]amino]butanoyl]amino]propanoyl]amino]phenyl]methyl (6aS)-3-[5-[(6aS)-2-methoxy-11-oxospiro[7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-3-yl]oxypentoxy]-6-hydroxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate?

The canonical SMILES for [4-[[(2S)-2-[[(2S)-3-methyl-2-[[2-[[2-[[4-oxo-4-(5-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)butanoyl]amino]acetyl]amino]acetyl]amino]butanoyl]amino]propanoyl]amino]phenyl]methyl (6aS)-3-[5-[(6aS)-2-methoxy-11-oxospiro[7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-3-yl]oxypentoxy]-6-hydroxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate is COc1cc2c(cc1OCCCCCOc1cc3c(cc1OC)C(=O)N1CC4(CC4)C[C@H]1C(O)N3C(=O)OCc1ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CNC(=O)CNC(=O)CCC(=O)N3Cc4ccccc4-c4nnn(C(C)C)c4-c4ccccc43)C(C)C)cc1)N=C[C@@H]1CC3(CC3)CN1C2=O.

What is the InChIKey of [4-[[(2S)-2-[[(2S)-3-methyl-2-[[2-[[2-[[4-oxo-4-(5-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)butanoyl]amino]acetyl]amino]acetyl]amino]butanoyl]amino]propanoyl]amino]phenyl]methyl (6aS)-3-[5-[(6aS)-2-methoxy-11-oxospiro[7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-3-yl]oxypentoxy]-6-hydroxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate?

The InChIKey is MFSKKVRZALHOSL-HGXXVMECSA-N. The full InChI is InChI=1S/C77H89N13O15/c1-44(2)67(83-65(93)39-80-64(92)38-79-63(91)23-24-66(94)86-40-48-15-9-10-16-51(48)68-69(90(45(3)4)85-84-68)52-17-11-12-18-56(52)86)71(96)81-46(5)70(95)82-49-21-19-47(20-22-49)41-105-75(100)89-57-34-62(60(102-7)32-54(57)73(98)88-43-77(27-28-77)36-58(88)74(89)99)104-30-14-8-13-29-103-61-33-55-53(31-59(61)101-6)72(97)87-42-76(25-26-76)35-50(87)37-78-55/h9-12,15-22,31-34,37,44-46,50,58,67,74,99H,8,13-14,23-30,35-36,38-43H2,1-7H3,(H,79,91)(H,80,92)(H,81,96)(H,82,95)(H,83,93)/t46-,50-,58-,67-,74?/m0/s1.

What are the key properties of [4-[[(2S)-2-[[(2S)-3-methyl-2-[[2-[[2-[[4-oxo-4-(5-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)butanoyl]amino]acetyl]amino]acetyl]amino]butanoyl]amino]propanoyl]amino]phenyl]methyl (6aS)-3-[5-[(6aS)-2-methoxy-11-oxospiro[7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-3-yl]oxypentoxy]-6-hydroxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate?

Where does this data come from?

All data for [4-[[(2S)-2-[[(2S)-3-methyl-2-[[2-[[2-[[4-oxo-4-(5-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)butanoyl]amino]acetyl]amino]acetyl]amino]butanoyl]amino]propanoyl]amino]phenyl]methyl (6aS)-3-[5-[(6aS)-2-methoxy-11-oxospiro[7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-3-yl]oxypentoxy]-6-hydroxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate is sourced from PubChem (CID 166946262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).