[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-5-[[4,7-dioxo-7-(3-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl)heptanoyl]amino]-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxohexyl]phenyl]methyl (6aS)-3-[3-[[(6aR)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]propoxy]-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

Name: [4-[(3S)-6-(carbamoylamino)-3-[[(2S)-5-[[4,7-dioxo-7-(3-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl)heptanoyl]amino]-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxohexyl]phenyl]methyl (6aS)-3-[3-[[(6aR)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About [4-[(3S)-6-(carbamoylamino)-3-[[(2S)-5-[[4,7-dioxo-7-(3-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl)heptanoyl]amino]-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxohexyl]phenyl]methyl (6aS)-3-[3-[[(6aR)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate

[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-5-[[4,7-dioxo-7-(3-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl)heptanoyl]amino]-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxohexyl]phenyl]methyl (6aS)-3-[3-[[(6aR)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate (PubChem CID 161382406) has the molecular formula C87H99N11O17 and a molecular weight of 1570.81 g/mol. Its IUPAC name is [4-[(3S)-6-(carbamoylamino)-3-[[(2S)-5-[[4,7-dioxo-7-(3-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl)heptanoyl]amino]-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxohexyl]phenyl]methyl (6aS)-3-[3-[[(6aR)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]propoxy]-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-[(3S)-6-(carbamoylamino)-3-[[(2S)-5-[[4,7-dioxo-7-(3-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl)heptanoyl]amino]-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxohexyl]phenyl]methyl (6aS)-3-[3-[[(6aR)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate
PubChem CID	161382406
Molecular Formula	C87H99N11O17
Molecular Weight	1570.81 g/mol
Exact Mass	1569.72
IUPAC Name	[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-5-[[4,7-dioxo-7-(3-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl)heptanoyl]amino]-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxohexyl]phenyl]methyl (6aS)-3-[3-[[(6aR)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate
SMILES	COc1ccc(C2=CN3C(=O)c4cc(OC)c(OCCCOc5cc6c(cc5OC)C(=O)N5CC7(CC7)C[C@H]5C(O)N6C(=O)OCc5ccc(CC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](CC(=O)CNC(=O)CCC(=O)CCC(=O)N6Cc7ccccc7-c7c(nnn7C(C)C)-c7ccccc76)C(C)C)cc5)cc4CC[C@@H]3C2)cc1
InChI	InChI=1S/C87H99N11O17/c1-51(2)65(41-61(100)46-90-77(102)31-27-60(99)28-32-78(103)95-47-57-14-8-9-15-63(57)80-79(92-93-98(80)52(3)4)64-16-10-11-18-69(64)95)81(104)91-68(17-12-35-89-85(88)108)72(101)38-53-19-21-54(22-20-53)49-115-86(109)97-70-44-76(74(112-7)43-67(70)83(106)96-50-87(33-34-87)45-71(96)84(97)107)114-37-13-36-113-75-40-56-23-26-59-39-58(55-24-29-62(110-5)30-25-55)48-94(59)82(105)66(56)42-73(75)111-6/h8-11,14-16,18-22,24-25,29-30,40,42-44,48,51-52,59,65,68,71,84,107H,12-13,17,23,26-28,31-39,41,45-47,49-50H2,1-7H3,(H,90,102)(H,91,104)(H3,88,89,108)/t59-,65+,68+,71+,84?/m1/s1
InChIKey	YLXPPPINMNQYMA-LGSIWNETSA-N
XLogP	10.81
TPSA	352.09 Å²
H-Bond Donors	5
H-Bond Acceptors	20
Rotatable Bonds	33
Heavy Atoms	115
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1570.81
LogP ≤ 5	10.81
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Analyze [4-[(3S)-6-(carbamoylamino)-3-[[(2S)-5-[[4,7-dioxo-7-(3-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl)heptanoyl]amino]-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxohexyl]phenyl]methyl (6aS)-3-[3-[[(6aR)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]propoxy]-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-[(3S)-6-(carbamoylamino)-3-[[(2S)-5-[[4,7-dioxo-7-(3-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl)heptanoyl]amino]-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxohexyl]phenyl]methyl (6aS)-3-[3-[[(6aR)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]propoxy]-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-[(3S)-6-(carbamoylamino)-3-[[(2S)-5-[[4,7-dioxo-7-(3-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl)heptanoyl]amino]-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxohexyl]phenyl]methyl (6aS)-3-[3-[[(6aR)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate (CID 161382406) is [4-[(3S)-6-(carbamoylamino)-3-[[(2S)-5-[[4,7-dioxo-7-(3-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl)heptanoyl]amino]-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxohexyl]phenyl]methyl (6aS)-3-[3-[[(6aR)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]propoxy]-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-[(3S)-6-(carbamoylamino)-3-[[(2S)-5-[[4,7-dioxo-7-(3-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl)heptanoyl]amino]-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxohexyl]phenyl]methyl (6aS)-3-[3-[[(6aR)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]propoxy]-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-[(3S)-6-(carbamoylamino)-3-[[(2S)-5-[[4,7-dioxo-7-(3-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl)heptanoyl]amino]-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxohexyl]phenyl]methyl (6aS)-3-[3-[[(6aR)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate is COc1ccc(C2=CN3C(=O)c4cc(OC)c(OCCCOc5cc6c(cc5OC)C(=O)N5CC7(CC7)C[C@H]5C(O)N6C(=O)OCc5ccc(CC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](CC(=O)CNC(=O)CCC(=O)CCC(=O)N6Cc7ccccc7-c7c(nnn7C(C)C)-c7ccccc76)C(C)C)cc5)cc4CC[C@@H]3C2)cc1.

What is the InChIKey of [4-[(3S)-6-(carbamoylamino)-3-[[(2S)-5-[[4,7-dioxo-7-(3-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl)heptanoyl]amino]-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxohexyl]phenyl]methyl (6aS)-3-[3-[[(6aR)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]propoxy]-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 YLXPPPINMNQYMA-LGSIWNETSA-N. The full InChI is InChI=1S/C87H99N11O17/c1-51(2)65(41-61(100)46-90-77(102)31-27-60(99)28-32-78(103)95-47-57-14-8-9-15-63(57)80-79(92-93-98(80)52(3)4)64-16-10-11-18-69(64)95)81(104)91-68(17-12-35-89-85(88)108)72(101)38-53-19-21-54(22-20-53)49-115-86(109)97-70-44-76(74(112-7)43-67(70)83(106)96-50-87(33-34-87)45-71(96)84(97)107)114-37-13-36-113-75-40-56-23-26-59-39-58(55-24-29-62(110-5)30-25-55)48-94(59)82(105)66(56)42-73(75)111-6/h8-11,14-16,18-22,24-25,29-30,40,42-44,48,51-52,59,65,68,71,84,107H,12-13,17,23,26-28,31-39,41,45-47,49-50H2,1-7H3,(H,90,102)(H,91,104)(H3,88,89,108)/t59-,65+,68+,71+,84?/m1/s1.

What are the key properties of [4-[(3S)-6-(carbamoylamino)-3-[[(2S)-5-[[4,7-dioxo-7-(3-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl)heptanoyl]amino]-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxohexyl]phenyl]methyl (6aS)-3-[3-[[(6aR)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]propoxy]-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-[(3S)-6-(carbamoylamino)-3-[[(2S)-5-[[4,7-dioxo-7-(3-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl)heptanoyl]amino]-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxohexyl]phenyl]methyl (6aS)-3-[3-[[(6aR)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]propoxy]-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 161382406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).