2-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-6-[6-[[2-(4-methyl-4,5-dihydro-1,3-thiazol-2-yl)-1,3-benzothiazol-6-yl]oxycarbonyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]amino]hexanoylamino]hexanoic acid — IUPAC name, SMILES, InChIKey & properties

Name: 2-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-6-[6-[[2-(4-methyl-4,5-dihydro-1,3-thiazol-2-yl)-1,3-benzothiazol-6-yl]oxycarbonyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]amino]hexanoylamino]hexanoic acid — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 2-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-6-[6-[[2-(4-methyl-4,5-dihydro-1,3-thiazol-2-yl)-1,3-benzothiazol-6-yl]oxycarbonyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]amino]hexanoylamino]hexanoic acid

2-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-6-[6-[[2-(4-methyl-4,5-dihydro-1,3-thiazol-2-yl)-1,3-benzothiazol-6-yl]oxycarbonyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]amino]hexanoylamino]hexanoic acid (PubChem CID 118476940) has the molecular formula C65H94N6O10S2 and a molecular weight of 1183.63 g/mol. Its IUPAC name is 2-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-6-[6-[[2-(4-methyl-4,5-dihydro-1,3-thiazol-2-yl)-1,3-benzothiazol-6-yl]oxycarbonyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]amino]hexanoylamino]hexanoic acid.

Molecular Properties

Compound Name	2-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-6-[6-[[2-(4-methyl-4,5-dihydro-1,3-thiazol-2-yl)-1,3-benzothiazol-6-yl]oxycarbonyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]amino]hexanoylamino]hexanoic acid
PubChem CID	118476940
Molecular Formula	C65H94N6O10S2
Molecular Weight	1183.63 g/mol
Exact Mass	1182.65
IUPAC Name	2-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-6-[6-[[2-(4-methyl-4,5-dihydro-1,3-thiazol-2-yl)-1,3-benzothiazol-6-yl]oxycarbonyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]amino]hexanoylamino]hexanoic acid
SMILES	CC1=C(C)C(=O)C(C(C)(C)CC(=O)N(C)CCN(CCCCCC(=O)NCCCCC(NC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)C(=O)O)C(=O)Oc2ccc3nc(C4=NC(C)CS4)sc3c2)=C(C)C1=O
InChI	InChI=1S/C65H94N6O10S2/c1-38(47-22-23-48-46-21-19-43-34-44(72)26-28-64(43,8)49(46)27-29-65(47,48)9)18-25-54(74)68-51(61(78)79)16-13-14-30-66-53(73)17-12-11-15-31-71(62(80)81-45-20-24-50-52(35-45)83-60(69-50)59-67-39(2)37-82-59)33-32-70(10)55(75)36-63(6,7)56-42(5)57(76)40(3)41(4)58(56)77/h20,24,35,38-39,43-44,46-49,51,72H,11-19,21-23,25-34,36-37H2,1-10H3,(H,66,73)(H,68,74)(H,78,79)/t38-,39?,43-,44-,46+,47-,48+,49+,51?,64+,65-/m1/s1
InChIKey	QLZDGLLAWUBSMB-OKAKTMHESA-N
XLogP	11.51
TPSA	224.97 Å²
H-Bond Donors	4
H-Bond Acceptors	13
Rotatable Bonds	25
Heavy Atoms	83
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1183.63
LogP ≤ 5	11.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

Analyze 2-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-6-[6-[[2-(4-methyl-4,5-dihydro-1,3-thiazol-2-yl)-1,3-benzothiazol-6-yl]oxycarbonyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]amino]hexanoylamino]hexanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-6-[6-[[2-(4-methyl-4,5-dihydro-1,3-thiazol-2-yl)-1,3-benzothiazol-6-yl]oxycarbonyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]amino]hexanoylamino]hexanoic acid?

The IUPAC name of 2-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-6-[6-[[2-(4-methyl-4,5-dihydro-1,3-thiazol-2-yl)-1,3-benzothiazol-6-yl]oxycarbonyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]amino]hexanoylamino]hexanoic acid (CID 118476940) is 2-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-6-[6-[[2-(4-methyl-4,5-dihydro-1,3-thiazol-2-yl)-1,3-benzothiazol-6-yl]oxycarbonyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]amino]hexanoylamino]hexanoic acid.

What is the SMILES notation for 2-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-6-[6-[[2-(4-methyl-4,5-dihydro-1,3-thiazol-2-yl)-1,3-benzothiazol-6-yl]oxycarbonyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]amino]hexanoylamino]hexanoic acid?

The canonical SMILES for 2-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-6-[6-[[2-(4-methyl-4,5-dihydro-1,3-thiazol-2-yl)-1,3-benzothiazol-6-yl]oxycarbonyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]amino]hexanoylamino]hexanoic acid is CC1=C(C)C(=O)C(C(C)(C)CC(=O)N(C)CCN(CCCCCC(=O)NCCCCC(NC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)C(=O)O)C(=O)Oc2ccc3nc(C4=NC(C)CS4)sc3c2)=C(C)C1=O.

What is the InChIKey of 2-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-6-[6-[[2-(4-methyl-4,5-dihydro-1,3-thiazol-2-yl)-1,3-benzothiazol-6-yl]oxycarbonyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]amino]hexanoylamino]hexanoic acid?

The InChIKey is QLZDGLLAWUBSMB-OKAKTMHESA-N. The full InChI is InChI=1S/C65H94N6O10S2/c1-38(47-22-23-48-46-21-19-43-34-44(72)26-28-64(43,8)49(46)27-29-65(47,48)9)18-25-54(74)68-51(61(78)79)16-13-14-30-66-53(73)17-12-11-15-31-71(62(80)81-45-20-24-50-52(35-45)83-60(69-50)59-67-39(2)37-82-59)33-32-70(10)55(75)36-63(6,7)56-42(5)57(76)40(3)41(4)58(56)77/h20,24,35,38-39,43-44,46-49,51,72H,11-19,21-23,25-34,36-37H2,1-10H3,(H,66,73)(H,68,74)(H,78,79)/t38-,39?,43-,44-,46+,47-,48+,49+,51?,64+,65-/m1/s1.

What are the key properties of 2-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-6-[6-[[2-(4-methyl-4,5-dihydro-1,3-thiazol-2-yl)-1,3-benzothiazol-6-yl]oxycarbonyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]amino]hexanoylamino]hexanoic acid?

Where does this data come from?

All data for 2-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-6-[6-[[2-(4-methyl-4,5-dihydro-1,3-thiazol-2-yl)-1,3-benzothiazol-6-yl]oxycarbonyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]amino]hexanoylamino]hexanoic acid is sourced from PubChem (CID 118476940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).