(1S,4aS,10aR)-N-[(1S,4aS,10aR)-6-[[(2S)-3-(1H-imidazol-5-yl)-2-(propan-2-ylamino)propanoyl]amino]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide

C43H58N6O3 — CID 149481987

IUPAC(1S,4aS,10aR)-N-[(1S,4aS,10aR)-6-[[(2S)-3-(1H-imidazol-5-yl)-2-(propan-2-ylamino)propanoyl]amino]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide
SMILESCC(C)N[C@@H](Cc1cnc[nH]1)C(=O)Nc1ccc2c(c1)[C@@]1(C)CCC[C@](C)(C(=O)NC(=O)[C@@]3(C)CCC[C@]4(C)c5cc(N)ccc5CC[C@@H]34)[C@@H]1CC2
InChIInChI=1S/C43H58N6O3/c1-26(2)47-34(23-31-24-45-25-46-31)37(50)48-30-14-10-28-12-16-36-41(4,33(28)22-30)18-8-20-43(36,6)39(52)49-38(51)42(5)19-7-17-40(3)32-21-29(44)13-9-27(32)11-15-35(40)42/h9-10,13-14,21-22,24-26,34-36,47H,7-8,11-12,15-20,23,44H2,1-6H3,(H,45,46)(H,48,50)(H,49,51,52)/t34-,35+,36+,40+,41+,42-,43-/m0/s1
InChIKeyZDLICBSOUVXTRC-LYZJVRLDSA-N
MW706.98 g/mol
LogP6.90
Rot. Bonds8

About (1S,4aS,10aR)-N-[(1S,4aS,10aR)-6-[[(2S)-3-(1H-imidazol-5-yl)-2-(propan-2-ylamino)propanoyl]amino]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide

(1S,4aS,10aR)-N-[(1S,4aS,10aR)-6-[[(2S)-3-(1H-imidazol-5-yl)-2-(propan-2-ylamino)propanoyl]amino]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide (PubChem CID 149481987) has the molecular formula C43H58N6O3 and a molecular weight of 706.98 g/mol. Its IUPAC name is (1S,4aS,10aR)-N-[(1S,4aS,10aR)-6-[[(2S)-3-(1H-imidazol-5-yl)-2-(propan-2-ylamino)propanoyl]amino]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide.

Molecular Properties

Compound Name(1S,4aS,10aR)-N-[(1S,4aS,10aR)-6-[[(2S)-3-(1H-imidazol-5-yl)-2-(propan-2-ylamino)propanoyl]amino]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide
PubChem CID149481987
Molecular FormulaC43H58N6O3
Molecular Weight706.98 g/mol
Exact Mass706.46
IUPAC Name(1S,4aS,10aR)-N-[(1S,4aS,10aR)-6-[[(2S)-3-(1H-imidazol-5-yl)-2-(propan-2-ylamino)propanoyl]amino]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide
SMILESCC(C)N[C@@H](Cc1cnc[nH]1)C(=O)Nc1ccc2c(c1)[C@@]1(C)CCC[C@](C)(C(=O)NC(=O)[C@@]3(C)CCC[C@]4(C)c5cc(N)ccc5CC[C@@H]34)[C@@H]1CC2
InChIInChI=1S/C43H58N6O3/c1-26(2)47-34(23-31-24-45-25-46-31)37(50)48-30-14-10-28-12-16-36-41(4,33(28)22-30)18-8-20-43(36,6)39(52)49-38(51)42(5)19-7-17-40(3)32-21-29(44)13-9-27(32)11-15-35(40)42/h9-10,13-14,21-22,24-26,34-36,47H,7-8,11-12,15-20,23,44H2,1-6H3,(H,45,46)(H,48,50)(H,49,51,52)/t34-,35+,36+,40+,41+,42-,43-/m0/s1
InChIKeyZDLICBSOUVXTRC-LYZJVRLDSA-N
XLogP6.90
TPSA142.00 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.98
LogP ≤ 56.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,4aS,10aR)-N-[(1S,4aS,10aR)-6-[[(2S)-3-(1H-imidazol-5-yl)-2-(propan-2-ylamino)propanoyl]amino]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4aS,10aR)-N-[(1S,4aS,10aR)-6-[[(2S)-3-(1H-imidazol-5-yl)-2-(propan-2-ylamino)propanoyl]amino]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide?
The IUPAC name of (1S,4aS,10aR)-N-[(1S,4aS,10aR)-6-[[(2S)-3-(1H-imidazol-5-yl)-2-(propan-2-ylamino)propanoyl]amino]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide (CID 149481987) is (1S,4aS,10aR)-N-[(1S,4aS,10aR)-6-[[(2S)-3-(1H-imidazol-5-yl)-2-(propan-2-ylamino)propanoyl]amino]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide.
What is the SMILES notation for (1S,4aS,10aR)-N-[(1S,4aS,10aR)-6-[[(2S)-3-(1H-imidazol-5-yl)-2-(propan-2-ylamino)propanoyl]amino]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide?
The canonical SMILES for (1S,4aS,10aR)-N-[(1S,4aS,10aR)-6-[[(2S)-3-(1H-imidazol-5-yl)-2-(propan-2-ylamino)propanoyl]amino]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide is CC(C)N[C@@H](Cc1cnc[nH]1)C(=O)Nc1ccc2c(c1)[C@@]1(C)CCC[C@](C)(C(=O)NC(=O)[C@@]3(C)CCC[C@]4(C)c5cc(N)ccc5CC[C@@H]34)[C@@H]1CC2.
What is the InChIKey of (1S,4aS,10aR)-N-[(1S,4aS,10aR)-6-[[(2S)-3-(1H-imidazol-5-yl)-2-(propan-2-ylamino)propanoyl]amino]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide?
The InChIKey is ZDLICBSOUVXTRC-LYZJVRLDSA-N. The full InChI is InChI=1S/C43H58N6O3/c1-26(2)47-34(23-31-24-45-25-46-31)37(50)48-30-14-10-28-12-16-36-41(4,33(28)22-30)18-8-20-43(36,6)39(52)49-38(51)42(5)19-7-17-40(3)32-21-29(44)13-9-27(32)11-15-35(40)42/h9-10,13-14,21-22,24-26,34-36,47H,7-8,11-12,15-20,23,44H2,1-6H3,(H,45,46)(H,48,50)(H,49,51,52)/t34-,35+,36+,40+,41+,42-,43-/m0/s1.
What are the key properties of (1S,4aS,10aR)-N-[(1S,4aS,10aR)-6-[[(2S)-3-(1H-imidazol-5-yl)-2-(propan-2-ylamino)propanoyl]amino]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide?
(1S,4aS,10aR)-N-[(1S,4aS,10aR)-6-[[(2S)-3-(1H-imidazol-5-yl)-2-(propan-2-ylamino)propanoyl]amino]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide has a molecular weight of 706.98 g/mol, XLogP of 6.90, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4aS,10aR)-N-[(1S,4aS,10aR)-6-[[(2S)-3-(1H-imidazol-5-yl)-2-(propan-2-ylamino)propanoyl]amino]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide is sourced from PubChem (CID 149481987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).