(1S,4aS,10aR)-N-[(1S,4aS)-5-[(E)-2-aminobut-1-en-3-ynyl]-1,4a,6-trimethyl-2,3,4,7,8,8a-hexahydronaphthalene-1-carbonyl]-6-[[(2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoyl]amino]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide

C42H56N6O3 — CID 167147356

IUPAC(1S,4aS,10aR)-N-[(1S,4aS)-5-[(E)-2-aminobut-1-en-3-ynyl]-1,4a,6-trimethyl-2,3,4,7,8,8a-hexahydronaphthalene-1-carbonyl]-6-[[(2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoyl]amino]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide
SMILESC#C/C(N)=C\C1=C(C)CCC2[C@@](C)(C(=O)NC(=O)[C@@]3(C)CCC[C@]4(C)c5cc(NC(=O)[C@H](Cc6cnc[nH]6)NC)ccc5CC[C@@H]34)CCC[C@]12C
InChIInChI=1S/C42H56N6O3/c1-8-28(43)21-31-26(2)11-15-34-39(31,3)17-9-19-41(34,5)37(50)48-38(51)42(6)20-10-18-40(4)32-22-29(14-12-27(32)13-16-35(40)42)47-36(49)33(44-7)23-30-24-45-25-46-30/h1,12,14,21-22,24-25,33-35,44H,9-11,13,15-20,23,43H2,2-7H3,(H,45,46)(H,47,49)(H,48,50,51)/b28-21+/t33-,34?,35+,39+,40+,41-,42-/m0/s1
InChIKeyVDDOZSKZQFIXKC-ZJRDYYRESA-N
MW692.95 g/mol
LogP6.23
Rot. Bonds8

About (1S,4aS,10aR)-N-[(1S,4aS)-5-[(E)-2-aminobut-1-en-3-ynyl]-1,4a,6-trimethyl-2,3,4,7,8,8a-hexahydronaphthalene-1-carbonyl]-6-[[(2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoyl]amino]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide

(1S,4aS,10aR)-N-[(1S,4aS)-5-[(E)-2-aminobut-1-en-3-ynyl]-1,4a,6-trimethyl-2,3,4,7,8,8a-hexahydronaphthalene-1-carbonyl]-6-[[(2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoyl]amino]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide (PubChem CID 167147356) has the molecular formula C42H56N6O3 and a molecular weight of 692.95 g/mol. Its IUPAC name is (1S,4aS,10aR)-N-[(1S,4aS)-5-[(E)-2-aminobut-1-en-3-ynyl]-1,4a,6-trimethyl-2,3,4,7,8,8a-hexahydronaphthalene-1-carbonyl]-6-[[(2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoyl]amino]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide.

Molecular Properties

Compound Name(1S,4aS,10aR)-N-[(1S,4aS)-5-[(E)-2-aminobut-1-en-3-ynyl]-1,4a,6-trimethyl-2,3,4,7,8,8a-hexahydronaphthalene-1-carbonyl]-6-[[(2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoyl]amino]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide
PubChem CID167147356
Molecular FormulaC42H56N6O3
Molecular Weight692.95 g/mol
Exact Mass692.44
IUPAC Name(1S,4aS,10aR)-N-[(1S,4aS)-5-[(E)-2-aminobut-1-en-3-ynyl]-1,4a,6-trimethyl-2,3,4,7,8,8a-hexahydronaphthalene-1-carbonyl]-6-[[(2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoyl]amino]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide
SMILESC#C/C(N)=C\C1=C(C)CCC2[C@@](C)(C(=O)NC(=O)[C@@]3(C)CCC[C@]4(C)c5cc(NC(=O)[C@H](Cc6cnc[nH]6)NC)ccc5CC[C@@H]34)CCC[C@]12C
InChIInChI=1S/C42H56N6O3/c1-8-28(43)21-31-26(2)11-15-34-39(31,3)17-9-19-41(34,5)37(50)48-38(51)42(6)20-10-18-40(4)32-22-29(14-12-27(32)13-16-35(40)42)47-36(49)33(44-7)23-30-24-45-25-46-30/h1,12,14,21-22,24-25,33-35,44H,9-11,13,15-20,23,43H2,2-7H3,(H,45,46)(H,47,49)(H,48,50,51)/b28-21+/t33-,34?,35+,39+,40+,41-,42-/m0/s1
InChIKeyVDDOZSKZQFIXKC-ZJRDYYRESA-N
XLogP6.23
TPSA142.00 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.95
LogP ≤ 56.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,4aS,10aR)-N-[(1S,4aS)-5-[(E)-2-aminobut-1-en-3-ynyl]-1,4a,6-trimethyl-2,3,4,7,8,8a-hexahydronaphthalene-1-carbonyl]-6-[[(2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoyl]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)-5-[(E)-2-aminobut-1-en-3-ynyl]-1,4a,6-trimethyl-2,3,4,7,8,8a-hexahydronaphthalene-1-carbonyl]-6-[[(2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoyl]amino]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide?
The IUPAC name of (1S,4aS,10aR)-N-[(1S,4aS)-5-[(E)-2-aminobut-1-en-3-ynyl]-1,4a,6-trimethyl-2,3,4,7,8,8a-hexahydronaphthalene-1-carbonyl]-6-[[(2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoyl]amino]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide (CID 167147356) is (1S,4aS,10aR)-N-[(1S,4aS)-5-[(E)-2-aminobut-1-en-3-ynyl]-1,4a,6-trimethyl-2,3,4,7,8,8a-hexahydronaphthalene-1-carbonyl]-6-[[(2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoyl]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)-5-[(E)-2-aminobut-1-en-3-ynyl]-1,4a,6-trimethyl-2,3,4,7,8,8a-hexahydronaphthalene-1-carbonyl]-6-[[(2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoyl]amino]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide?
The canonical SMILES for (1S,4aS,10aR)-N-[(1S,4aS)-5-[(E)-2-aminobut-1-en-3-ynyl]-1,4a,6-trimethyl-2,3,4,7,8,8a-hexahydronaphthalene-1-carbonyl]-6-[[(2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoyl]amino]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide is C#C/C(N)=C\C1=C(C)CCC2[C@@](C)(C(=O)NC(=O)[C@@]3(C)CCC[C@]4(C)c5cc(NC(=O)[C@H](Cc6cnc[nH]6)NC)ccc5CC[C@@H]34)CCC[C@]12C.
What is the InChIKey of (1S,4aS,10aR)-N-[(1S,4aS)-5-[(E)-2-aminobut-1-en-3-ynyl]-1,4a,6-trimethyl-2,3,4,7,8,8a-hexahydronaphthalene-1-carbonyl]-6-[[(2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoyl]amino]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide?
The InChIKey is VDDOZSKZQFIXKC-ZJRDYYRESA-N. The full InChI is InChI=1S/C42H56N6O3/c1-8-28(43)21-31-26(2)11-15-34-39(31,3)17-9-19-41(34,5)37(50)48-38(51)42(6)20-10-18-40(4)32-22-29(14-12-27(32)13-16-35(40)42)47-36(49)33(44-7)23-30-24-45-25-46-30/h1,12,14,21-22,24-25,33-35,44H,9-11,13,15-20,23,43H2,2-7H3,(H,45,46)(H,47,49)(H,48,50,51)/b28-21+/t33-,34?,35+,39+,40+,41-,42-/m0/s1.
What are the key properties of (1S,4aS,10aR)-N-[(1S,4aS)-5-[(E)-2-aminobut-1-en-3-ynyl]-1,4a,6-trimethyl-2,3,4,7,8,8a-hexahydronaphthalene-1-carbonyl]-6-[[(2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoyl]amino]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide?
(1S,4aS,10aR)-N-[(1S,4aS)-5-[(E)-2-aminobut-1-en-3-ynyl]-1,4a,6-trimethyl-2,3,4,7,8,8a-hexahydronaphthalene-1-carbonyl]-6-[[(2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoyl]amino]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide has a molecular weight of 692.95 g/mol, XLogP of 6.23, 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)-5-[(E)-2-aminobut-1-en-3-ynyl]-1,4a,6-trimethyl-2,3,4,7,8,8a-hexahydronaphthalene-1-carbonyl]-6-[[(2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoyl]amino]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide is sourced from PubChem (CID 167147356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).