tert-butyl (2S)-2-[6-[[[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]-methylcarbamoyl]amino]hexanoylamino]-4-methylpentanoate

C45H63N3O6 — CID 25233938

IUPACtert-butyl (2S)-2-[6-[[[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]-methylcarbamoyl]amino]hexanoylamino]-4-methylpentanoate
SMILESCC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C(=O)NCCCCCC(=O)N[C@@H](CC(C)C)C(=O)OC(C)(C)C)cc3)C[C@@]21C
InChIInChI=1S/C45H63N3O6/c1-9-23-45(53)24-22-37-35-20-16-31-27-33(49)19-21-34(31)40(35)36(28-44(37,45)7)30-14-17-32(18-15-30)48(8)42(52)46-25-12-10-11-13-39(50)47-38(26-29(2)3)41(51)54-43(4,5)6/h14-15,17-18,27,29,35-38,53H,10-13,16,19-22,24-26,28H2,1-8H3,(H,46,52)(H,47,50)/t35-,36+,37-,38-,44-,45-/m0/s1
InChIKeyVDLBUXZADLOASI-NGLNOBBASA-N
MW742.01 g/mol
LogP7.92
Rot. Bonds12

About tert-butyl (2S)-2-[6-[[[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]-methylcarbamoyl]amino]hexanoylamino]-4-methylpentanoate

tert-butyl (2S)-2-[6-[[[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]-methylcarbamoyl]amino]hexanoylamino]-4-methylpentanoate (PubChem CID 25233938) has the molecular formula C45H63N3O6 and a molecular weight of 742.01 g/mol. Its IUPAC name is tert-butyl (2S)-2-[6-[[[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]-methylcarbamoyl]amino]hexanoylamino]-4-methylpentanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[6-[[[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]-methylcarbamoyl]amino]hexanoylamino]-4-methylpentanoate
PubChem CID25233938
Molecular FormulaC45H63N3O6
Molecular Weight742.01 g/mol
Exact Mass741.47
IUPAC Nametert-butyl (2S)-2-[6-[[[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]-methylcarbamoyl]amino]hexanoylamino]-4-methylpentanoate
SMILESCC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C(=O)NCCCCCC(=O)N[C@@H](CC(C)C)C(=O)OC(C)(C)C)cc3)C[C@@]21C
InChIInChI=1S/C45H63N3O6/c1-9-23-45(53)24-22-37-35-20-16-31-27-33(49)19-21-34(31)40(35)36(28-44(37,45)7)30-14-17-32(18-15-30)48(8)42(52)46-25-12-10-11-13-39(50)47-38(26-29(2)3)41(51)54-43(4,5)6/h14-15,17-18,27,29,35-38,53H,10-13,16,19-22,24-26,28H2,1-8H3,(H,46,52)(H,47,50)/t35-,36+,37-,38-,44-,45-/m0/s1
InChIKeyVDLBUXZADLOASI-NGLNOBBASA-N
XLogP7.92
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.01
LogP ≤ 57.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl (2S)-2-[6-[[[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]-methylcarbamoyl]amino]hexanoylamino]-4-methylpentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[6-[[[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]-methylcarbamoyl]amino]hexanoylamino]-4-methylpentanoate?
The IUPAC name of tert-butyl (2S)-2-[6-[[[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]-methylcarbamoyl]amino]hexanoylamino]-4-methylpentanoate (CID 25233938) is tert-butyl (2S)-2-[6-[[[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]-methylcarbamoyl]amino]hexanoylamino]-4-methylpentanoate.
What is the SMILES notation for tert-butyl (2S)-2-[6-[[[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]-methylcarbamoyl]amino]hexanoylamino]-4-methylpentanoate?
The canonical SMILES for tert-butyl (2S)-2-[6-[[[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]-methylcarbamoyl]amino]hexanoylamino]-4-methylpentanoate is CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C(=O)NCCCCCC(=O)N[C@@H](CC(C)C)C(=O)OC(C)(C)C)cc3)C[C@@]21C.
What is the InChIKey of tert-butyl (2S)-2-[6-[[[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]-methylcarbamoyl]amino]hexanoylamino]-4-methylpentanoate?
The InChIKey is VDLBUXZADLOASI-NGLNOBBASA-N. The full InChI is InChI=1S/C45H63N3O6/c1-9-23-45(53)24-22-37-35-20-16-31-27-33(49)19-21-34(31)40(35)36(28-44(37,45)7)30-14-17-32(18-15-30)48(8)42(52)46-25-12-10-11-13-39(50)47-38(26-29(2)3)41(51)54-43(4,5)6/h14-15,17-18,27,29,35-38,53H,10-13,16,19-22,24-26,28H2,1-8H3,(H,46,52)(H,47,50)/t35-,36+,37-,38-,44-,45-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[6-[[[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]-methylcarbamoyl]amino]hexanoylamino]-4-methylpentanoate?
tert-butyl (2S)-2-[6-[[[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]-methylcarbamoyl]amino]hexanoylamino]-4-methylpentanoate has a molecular weight of 742.01 g/mol, XLogP of 7.92, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[6-[[[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]-methylcarbamoyl]amino]hexanoylamino]-4-methylpentanoate is sourced from PubChem (CID 25233938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).