2-[[2-[[2-[(Z)-[(10R,13S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]acetyl]amino]-3-methylbutanoic acid

C30H45N3O6 — CID 135639731

IUPAC2-[[2-[[2-[(Z)-[(10R,13S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]acetyl]amino]-3-methylbutanoic acid
SMILESCC(=O)C1CCC2C3CCC4=C/C(=N\OCC(=O)NCC(=O)NC(C(=O)O)C(C)C)CC[C@]4(C)C3CC[C@]12C
InChIInChI=1S/C30H45N3O6/c1-17(2)27(28(37)38)32-25(35)15-31-26(36)16-39-33-20-10-12-29(4)19(14-20)6-7-21-23-9-8-22(18(3)34)30(23,5)13-11-24(21)29/h14,17,21-24,27H,6-13,15-16H2,1-5H3,(H,31,36)(H,32,35)(H,37,38)/b33-20-/t21?,22?,23?,24?,27?,29-,30+/m0/s1
InChIKeyLIJRFLZASLDFJY-NEHMXDEBSA-N
MW543.71 g/mol
LogP3.87
Rot. Bonds9

About 2-[[2-[[2-[(Z)-[(10R,13S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]acetyl]amino]-3-methylbutanoic acid

2-[[2-[[2-[(Z)-[(10R,13S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]acetyl]amino]-3-methylbutanoic acid (PubChem CID 135639731) has the molecular formula C30H45N3O6 and a molecular weight of 543.71 g/mol. Its IUPAC name is 2-[[2-[[2-[(Z)-[(10R,13S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]acetyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(Z)-[(10R,13S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]acetyl]amino]-3-methylbutanoic acid
PubChem CID135639731
Molecular FormulaC30H45N3O6
Molecular Weight543.71 g/mol
Exact Mass543.33
IUPAC Name2-[[2-[[2-[(Z)-[(10R,13S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]acetyl]amino]-3-methylbutanoic acid
SMILESCC(=O)C1CCC2C3CCC4=C/C(=N\OCC(=O)NCC(=O)NC(C(=O)O)C(C)C)CC[C@]4(C)C3CC[C@]12C
InChIInChI=1S/C30H45N3O6/c1-17(2)27(28(37)38)32-25(35)15-31-26(36)16-39-33-20-10-12-29(4)19(14-20)6-7-21-23-9-8-22(18(3)34)30(23,5)13-11-24(21)29/h14,17,21-24,27H,6-13,15-16H2,1-5H3,(H,31,36)(H,32,35)(H,37,38)/b33-20-/t21?,22?,23?,24?,27?,29-,30+/m0/s1
InChIKeyLIJRFLZASLDFJY-NEHMXDEBSA-N
XLogP3.87
TPSA134.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.71
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[[2-[[2-[(Z)-[(10R,13S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]acetyl]amino]-3-methylbutanoic acid with MolForge

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Related Compounds

(2S)-2-[[2-[[2-[(Z)-[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]acetyl]amino]-3-methylbutanoic acid
CID 97046392
(2S,3R)-2-[[2-[(Z)-[(8S,9S,10R,13S,14R,17R)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-hydroxybutanoic acid
CID 124904745
(2S)-2-[[2-[[(8S,9R,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-methylbutanoic acid
CID 124905645
(2R)-2-[[2-[(E)-[(8R,9R,10R,13S,14R,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-methylbutanoic acid
CID 162968709
2-[[(8R,9R,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetic acid
CID 11872038
2-[[(10R,13S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetic acid
CID 170836443
(3S)-4-[[2-[[(8S,9R,10R,13S,14R,17R)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-phenylbutanoic acid
CID 124905459
4-[[[2-[[(8R,9S,10R,13S,14S,17R)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]methyl]benzoic acid
CID 162875812
(2S)-2-[[2-[[(8R,9S,10R,13S,14R,17R)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-phenylpropanoic acid
CID 163071731
(2S)-2-[[(2R)-2-[[2-[(E)-[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]propanoyl]amino]pentanoic acid
CID 99568220
(2S)-2-[[(2S)-2-[[2-[(Z)-[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]propanoyl]amino]pentanoic acid
CID 99974659
(2S)-2-[[(2R)-2-[[2-[(Z)-[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]propanoyl]amino]pentanoic acid
CID 99568221

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(Z)-[(10R,13S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]acetyl]amino]-3-methylbutanoic acid?
The IUPAC name of 2-[[2-[[2-[(Z)-[(10R,13S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]acetyl]amino]-3-methylbutanoic acid (CID 135639731) is 2-[[2-[[2-[(Z)-[(10R,13S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]acetyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[2-[[2-[(Z)-[(10R,13S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]acetyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[2-[[2-[(Z)-[(10R,13S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]acetyl]amino]-3-methylbutanoic acid is CC(=O)C1CCC2C3CCC4=C/C(=N\OCC(=O)NCC(=O)NC(C(=O)O)C(C)C)CC[C@]4(C)C3CC[C@]12C.
What is the InChIKey of 2-[[2-[[2-[(Z)-[(10R,13S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]acetyl]amino]-3-methylbutanoic acid?
The InChIKey is LIJRFLZASLDFJY-NEHMXDEBSA-N. The full InChI is InChI=1S/C30H45N3O6/c1-17(2)27(28(37)38)32-25(35)15-31-26(36)16-39-33-20-10-12-29(4)19(14-20)6-7-21-23-9-8-22(18(3)34)30(23,5)13-11-24(21)29/h14,17,21-24,27H,6-13,15-16H2,1-5H3,(H,31,36)(H,32,35)(H,37,38)/b33-20-/t21?,22?,23?,24?,27?,29-,30+/m0/s1.
What are the key properties of 2-[[2-[[2-[(Z)-[(10R,13S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]acetyl]amino]-3-methylbutanoic acid?
2-[[2-[[2-[(Z)-[(10R,13S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]acetyl]amino]-3-methylbutanoic acid has a molecular weight of 543.71 g/mol, XLogP of 3.87, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[(Z)-[(10R,13S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]acetyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 135639731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).