[4-[[(2S)-2-[[(2S)-2-[[2-[[2-[[4-(5-ethyl-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)-4-oxobutanoyl]amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (6aS)-3-[5-[[(6aS)-8-(hydroxymethyl)-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-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-[[(2S)-2-[[(2S)-2-[[2-[[2-[[4-(5-ethyl-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)-4-oxobutanoyl]amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (6aS)-3-[5-[[(6aS)-8-(hydroxymethyl)-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-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-[[(2S)-2-[[(2S)-2-[[2-[[2-[[4-(5-ethyl-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)-4-oxobutanoyl]amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (6aS)-3-[5-[[(6aS)-8-(hydroxymethyl)-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-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)-2-[[2-[[2-[[4-(5-ethyl-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)-4-oxobutanoyl]amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (6aS)-3-[5-[[(6aS)-8-(hydroxymethyl)-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate (PubChem CID 167243591) has the molecular formula C75H85N13O16 and a molecular weight of 1424.58 g/mol. Its IUPAC name is [4-[[(2S)-2-[[(2S)-2-[[2-[[2-[[4-(5-ethyl-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)-4-oxobutanoyl]amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (6aS)-3-[5-[[(6aS)-8-(hydroxymethyl)-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-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)-2-[[2-[[2-[[4-(5-ethyl-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)-4-oxobutanoyl]amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (6aS)-3-[5-[[(6aS)-8-(hydroxymethyl)-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate
PubChem CID	167243591
Molecular Formula	C75H85N13O16
Molecular Weight	1424.58 g/mol
Exact Mass	1423.62
IUPAC Name	[4-[[(2S)-2-[[(2S)-2-[[2-[[2-[[4-(5-ethyl-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)-4-oxobutanoyl]amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (6aS)-3-[5-[[(6aS)-8-(hydroxymethyl)-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate
SMILES	CCn1nnc2c1-c1ccccc1N(C(=O)CCC(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)Nc1ccc(COC(=O)N3c4cc(OCCCCCOc5cc6c(cc5OC)C(=O)N5C=C(CO)C[C@H]5C=N6)c(OC)cc4C(=O)N4CC5(CC5)C[C@H]4C3O)cc1)C(C)C)Cc1ccccc1-2
InChI	InChI=1S/C75H85N13O16/c1-7-87-68-51-17-11-12-18-55(51)85(39-47-15-9-10-16-50(47)67(68)82-83-87)65(93)24-23-62(90)77-36-63(91)78-37-64(92)81-66(43(2)3)70(95)79-44(4)69(94)80-48-21-19-45(20-22-48)41-104-74(99)88-56-33-61(59(101-6)31-53(56)72(97)86-42-75(25-26-75)34-57(86)73(88)98)103-28-14-8-13-27-102-60-32-54-52(30-58(60)100-5)71(96)84-38-46(40-89)29-49(84)35-76-54/h9-12,15-22,30-33,35,38,43-44,49,57,66,73,89,98H,7-8,13-14,23-29,34,36-37,39-42H2,1-6H3,(H,77,90)(H,78,91)(H,79,95)(H,80,94)(H,81,92)/t44-,49-,57-,66-,73?/m0/s1
InChIKey	UPZWGBPCOPUDNN-QLOQRGGKSA-N
XLogP	6.70
TPSA	356.42 Å²
H-Bond Donors	7
H-Bond Acceptors	20
Rotatable Bonds	27
Heavy Atoms	104
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1424.58
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Analyze [4-[[(2S)-2-[[(2S)-2-[[2-[[2-[[4-(5-ethyl-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)-4-oxobutanoyl]amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (6aS)-3-[5-[[(6aS)-8-(hydroxymethyl)-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-2-[[(2S)-2-[[2-[[2-[[4-(5-ethyl-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)-4-oxobutanoyl]amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (6aS)-3-[5-[[(6aS)-8-(hydroxymethyl)-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-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)-2-[[2-[[2-[[4-(5-ethyl-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)-4-oxobutanoyl]amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (6aS)-3-[5-[[(6aS)-8-(hydroxymethyl)-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate (CID 167243591) is [4-[[(2S)-2-[[(2S)-2-[[2-[[2-[[4-(5-ethyl-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)-4-oxobutanoyl]amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (6aS)-3-[5-[[(6aS)-8-(hydroxymethyl)-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-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)-2-[[2-[[2-[[4-(5-ethyl-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)-4-oxobutanoyl]amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (6aS)-3-[5-[[(6aS)-8-(hydroxymethyl)-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-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)-2-[[2-[[2-[[4-(5-ethyl-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)-4-oxobutanoyl]amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (6aS)-3-[5-[[(6aS)-8-(hydroxymethyl)-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate is CCn1nnc2c1-c1ccccc1N(C(=O)CCC(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)Nc1ccc(COC(=O)N3c4cc(OCCCCCOc5cc6c(cc5OC)C(=O)N5C=C(CO)C[C@H]5C=N6)c(OC)cc4C(=O)N4CC5(CC5)C[C@H]4C3O)cc1)C(C)C)Cc1ccccc1-2.

What is the InChIKey of [4-[[(2S)-2-[[(2S)-2-[[2-[[2-[[4-(5-ethyl-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)-4-oxobutanoyl]amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (6aS)-3-[5-[[(6aS)-8-(hydroxymethyl)-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-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 UPZWGBPCOPUDNN-QLOQRGGKSA-N. The full InChI is InChI=1S/C75H85N13O16/c1-7-87-68-51-17-11-12-18-55(51)85(39-47-15-9-10-16-50(47)67(68)82-83-87)65(93)24-23-62(90)77-36-63(91)78-37-64(92)81-66(43(2)3)70(95)79-44(4)69(94)80-48-21-19-45(20-22-48)41-104-74(99)88-56-33-61(59(101-6)31-53(56)72(97)86-42-75(25-26-75)34-57(86)73(88)98)103-28-14-8-13-27-102-60-32-54-52(30-58(60)100-5)71(96)84-38-46(40-89)29-49(84)35-76-54/h9-12,15-22,30-33,35,38,43-44,49,57,66,73,89,98H,7-8,13-14,23-29,34,36-37,39-42H2,1-6H3,(H,77,90)(H,78,91)(H,79,95)(H,80,94)(H,81,92)/t44-,49-,57-,66-,73?/m0/s1.

What are the key properties of [4-[[(2S)-2-[[(2S)-2-[[2-[[2-[[4-(5-ethyl-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)-4-oxobutanoyl]amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (6aS)-3-[5-[[(6aS)-8-(hydroxymethyl)-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-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)-2-[[2-[[2-[[4-(5-ethyl-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)-4-oxobutanoyl]amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (6aS)-3-[5-[[(6aS)-8-(hydroxymethyl)-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-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 167243591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).