4-azido-N-[1-[2-[[3-[6-[[2-[3-[[(3S,6S,9S,12R)-3-[(2R)-butan-2-yl]-2,5,8,11-tetraoxo-9-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-6-yl]methyl]indol-1-yl]acetyl]amino]hexylamino]-3-oxopropyl]disulfanyl]ethylamino]-1-oxo-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexan-2-yl]benzamide

C69H101N15O11S3 — CID 56661203

IUPAC4-azido-N-[1-[2-[[3-[6-[[2-[3-[[(3S,6S,9S,12R)-3-[(2R)-butan-2-yl]-2,5,8,11-tetraoxo-9-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-6-yl]methyl]indol-1-yl]acetyl]amino]hexylamino]-3-oxopropyl]disulfanyl]ethylamino]-1-oxo-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexan-2-yl]benzamide
SMILESCCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCCN2C(=O)[C@H]([C@H](C)CC)NC(=O)[C@H](Cc2cn(CC(=O)NCCCCCCNC(=O)CCSSCCNC(=O)C(CCCCNC(=O)CCCCC3SCC4NC(=O)NC43)NC(=O)c3ccc(N=[N+]=[N-])cc3)c3ccccc23)NC1=O
InChIInChI=1S/C69H101N15O11S3/c1-4-45(3)61-68(94)84-38-20-16-26-56(84)67(93)76-52(23-10-8-9-21-49(85)5-2)65(91)77-53(66(92)79-61)41-47-42-83(55-25-12-11-22-50(47)55)43-60(88)73-35-18-7-6-17-34-72-59(87)33-39-97-98-40-37-74-64(90)51(75-63(89)46-29-31-48(32-30-46)81-82-70)24-15-19-36-71-58(86)28-14-13-27-57-62-54(44-96-57)78-69(95)80-62/h11-12,22,25,29-32,42,45,51-54,56-57,61-62H,4-10,13-21,23-24,26-28,33-41,43-44H2,1-3H3,(H,71,86)(H,72,87)(H,73,88)(H,74,90)(H,75,89)(H,76,93)(H,77,91)(H,79,92)(H2,78,80,95)/t45-,51?,52+,53+,54?,56-,57?,61+,62?/m1/s1
InChIKeyBLAMCUPCCCLUKP-ZEXHZIRZSA-N
MW1412.86 g/mol
LogP7.44
Rot. Bonds41

About 4-azido-N-[1-[2-[[3-[6-[[2-[3-[[(3S,6S,9S,12R)-3-[(2R)-butan-2-yl]-2,5,8,11-tetraoxo-9-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-6-yl]methyl]indol-1-yl]acetyl]amino]hexylamino]-3-oxopropyl]disulfanyl]ethylamino]-1-oxo-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexan-2-yl]benzamide

4-azido-N-[1-[2-[[3-[6-[[2-[3-[[(3S,6S,9S,12R)-3-[(2R)-butan-2-yl]-2,5,8,11-tetraoxo-9-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-6-yl]methyl]indol-1-yl]acetyl]amino]hexylamino]-3-oxopropyl]disulfanyl]ethylamino]-1-oxo-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexan-2-yl]benzamide (PubChem CID 56661203) has the molecular formula C69H101N15O11S3 and a molecular weight of 1412.86 g/mol. Its IUPAC name is 4-azido-N-[1-[2-[[3-[6-[[2-[3-[[(3S,6S,9S,12R)-3-[(2R)-butan-2-yl]-2,5,8,11-tetraoxo-9-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-6-yl]methyl]indol-1-yl]acetyl]amino]hexylamino]-3-oxopropyl]disulfanyl]ethylamino]-1-oxo-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexan-2-yl]benzamide.

Molecular Properties

Compound Name4-azido-N-[1-[2-[[3-[6-[[2-[3-[[(3S,6S,9S,12R)-3-[(2R)-butan-2-yl]-2,5,8,11-tetraoxo-9-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-6-yl]methyl]indol-1-yl]acetyl]amino]hexylamino]-3-oxopropyl]disulfanyl]ethylamino]-1-oxo-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexan-2-yl]benzamide
PubChem CID56661203
Molecular FormulaC69H101N15O11S3
Molecular Weight1412.86 g/mol
Exact Mass1411.70
IUPAC Name4-azido-N-[1-[2-[[3-[6-[[2-[3-[[(3S,6S,9S,12R)-3-[(2R)-butan-2-yl]-2,5,8,11-tetraoxo-9-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-6-yl]methyl]indol-1-yl]acetyl]amino]hexylamino]-3-oxopropyl]disulfanyl]ethylamino]-1-oxo-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexan-2-yl]benzamide
SMILESCCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCCN2C(=O)[C@H]([C@H](C)CC)NC(=O)[C@H](Cc2cn(CC(=O)NCCCCCCNC(=O)CCSSCCNC(=O)C(CCCCNC(=O)CCCCC3SCC4NC(=O)NC43)NC(=O)c3ccc(N=[N+]=[N-])cc3)c3ccccc23)NC1=O
InChIInChI=1S/C69H101N15O11S3/c1-4-45(3)61-68(94)84-38-20-16-26-56(84)67(93)76-52(23-10-8-9-21-49(85)5-2)65(91)77-53(66(92)79-61)41-47-42-83(55-25-12-11-22-50(47)55)43-60(88)73-35-18-7-6-17-34-72-59(87)33-39-97-98-40-37-74-64(90)51(75-63(89)46-29-31-48(32-30-46)81-82-70)24-15-19-36-71-58(86)28-14-13-27-57-62-54(44-96-57)78-69(95)80-62/h11-12,22,25,29-32,42,45,51-54,56-57,61-62H,4-10,13-21,23-24,26-28,33-41,43-44H2,1-3H3,(H,71,86)(H,72,87)(H,73,88)(H,74,90)(H,75,89)(H,76,93)(H,77,91)(H,79,92)(H2,78,80,95)/t45-,51?,52+,53+,54?,56-,57?,61+,62?/m1/s1
InChIKeyBLAMCUPCCCLUKP-ZEXHZIRZSA-N
XLogP7.44
TPSA365.00 Ų
H-Bond Donors10
H-Bond Acceptors16
Rotatable Bonds41
Heavy Atoms98
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001412.86
LogP ≤ 57.44
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze 4-azido-N-[1-[2-[[3-[6-[[2-[3-[[(3S,6S,9S,12R)-3-[(2R)-butan-2-yl]-2,5,8,11-tetraoxo-9-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-6-yl]methyl]indol-1-yl]acetyl]amino]hexylamino]-3-oxopropyl]disulfanyl]ethylamino]-1-oxo-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexan-2-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-azido-N-[1-[2-[[3-[6-[[2-[3-[[(3S,6S,9S,12R)-3-[(2R)-butan-2-yl]-2,5,8,11-tetraoxo-9-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-6-yl]methyl]indol-1-yl]acetyl]amino]hexylamino]-3-oxopropyl]disulfanyl]ethylamino]-1-oxo-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexan-2-yl]benzamide?
The IUPAC name of 4-azido-N-[1-[2-[[3-[6-[[2-[3-[[(3S,6S,9S,12R)-3-[(2R)-butan-2-yl]-2,5,8,11-tetraoxo-9-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-6-yl]methyl]indol-1-yl]acetyl]amino]hexylamino]-3-oxopropyl]disulfanyl]ethylamino]-1-oxo-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexan-2-yl]benzamide (CID 56661203) is 4-azido-N-[1-[2-[[3-[6-[[2-[3-[[(3S,6S,9S,12R)-3-[(2R)-butan-2-yl]-2,5,8,11-tetraoxo-9-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-6-yl]methyl]indol-1-yl]acetyl]amino]hexylamino]-3-oxopropyl]disulfanyl]ethylamino]-1-oxo-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexan-2-yl]benzamide.
What is the SMILES notation for 4-azido-N-[1-[2-[[3-[6-[[2-[3-[[(3S,6S,9S,12R)-3-[(2R)-butan-2-yl]-2,5,8,11-tetraoxo-9-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-6-yl]methyl]indol-1-yl]acetyl]amino]hexylamino]-3-oxopropyl]disulfanyl]ethylamino]-1-oxo-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexan-2-yl]benzamide?
The canonical SMILES for 4-azido-N-[1-[2-[[3-[6-[[2-[3-[[(3S,6S,9S,12R)-3-[(2R)-butan-2-yl]-2,5,8,11-tetraoxo-9-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-6-yl]methyl]indol-1-yl]acetyl]amino]hexylamino]-3-oxopropyl]disulfanyl]ethylamino]-1-oxo-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexan-2-yl]benzamide is CCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCCN2C(=O)[C@H]([C@H](C)CC)NC(=O)[C@H](Cc2cn(CC(=O)NCCCCCCNC(=O)CCSSCCNC(=O)C(CCCCNC(=O)CCCCC3SCC4NC(=O)NC43)NC(=O)c3ccc(N=[N+]=[N-])cc3)c3ccccc23)NC1=O.
What is the InChIKey of 4-azido-N-[1-[2-[[3-[6-[[2-[3-[[(3S,6S,9S,12R)-3-[(2R)-butan-2-yl]-2,5,8,11-tetraoxo-9-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-6-yl]methyl]indol-1-yl]acetyl]amino]hexylamino]-3-oxopropyl]disulfanyl]ethylamino]-1-oxo-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexan-2-yl]benzamide?
The InChIKey is BLAMCUPCCCLUKP-ZEXHZIRZSA-N. The full InChI is InChI=1S/C69H101N15O11S3/c1-4-45(3)61-68(94)84-38-20-16-26-56(84)67(93)76-52(23-10-8-9-21-49(85)5-2)65(91)77-53(66(92)79-61)41-47-42-83(55-25-12-11-22-50(47)55)43-60(88)73-35-18-7-6-17-34-72-59(87)33-39-97-98-40-37-74-64(90)51(75-63(89)46-29-31-48(32-30-46)81-82-70)24-15-19-36-71-58(86)28-14-13-27-57-62-54(44-96-57)78-69(95)80-62/h11-12,22,25,29-32,42,45,51-54,56-57,61-62H,4-10,13-21,23-24,26-28,33-41,43-44H2,1-3H3,(H,71,86)(H,72,87)(H,73,88)(H,74,90)(H,75,89)(H,76,93)(H,77,91)(H,79,92)(H2,78,80,95)/t45-,51?,52+,53+,54?,56-,57?,61+,62?/m1/s1.
What are the key properties of 4-azido-N-[1-[2-[[3-[6-[[2-[3-[[(3S,6S,9S,12R)-3-[(2R)-butan-2-yl]-2,5,8,11-tetraoxo-9-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-6-yl]methyl]indol-1-yl]acetyl]amino]hexylamino]-3-oxopropyl]disulfanyl]ethylamino]-1-oxo-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexan-2-yl]benzamide?
4-azido-N-[1-[2-[[3-[6-[[2-[3-[[(3S,6S,9S,12R)-3-[(2R)-butan-2-yl]-2,5,8,11-tetraoxo-9-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-6-yl]methyl]indol-1-yl]acetyl]amino]hexylamino]-3-oxopropyl]disulfanyl]ethylamino]-1-oxo-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexan-2-yl]benzamide has a molecular weight of 1412.86 g/mol, XLogP of 7.44, 41 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-azido-N-[1-[2-[[3-[6-[[2-[3-[[(3S,6S,9S,12R)-3-[(2R)-butan-2-yl]-2,5,8,11-tetraoxo-9-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-6-yl]methyl]indol-1-yl]acetyl]amino]hexylamino]-3-oxopropyl]disulfanyl]ethylamino]-1-oxo-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexan-2-yl]benzamide is sourced from PubChem (CID 56661203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).