(1S,4aS,10aR)-N-[(1S,4aS,10aR)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-6-[[(2S)-3-hydroxy-2-(methylamino)propanoyl]amino]-N,1,4a,10a-tetramethyl-3,4,9,10-tetrahydro-2H-phenanthrene-1-carboxamide

C40H56N4O4 — CID 146256620

IUPAC(1S,4aS,10aR)-N-[(1S,4aS,10aR)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-6-[[(2S)-3-hydroxy-2-(methylamino)propanoyl]amino]-N,1,4a,10a-tetramethyl-3,4,9,10-tetrahydro-2H-phenanthrene-1-carboxamide
SMILESCN[C@@H](CO)C(=O)Nc1ccc2c(c1)[C@@]1(C)CCC[C@](C)(C(=O)N(C)C(=O)[C@@]3(C)CCC[C@]4(C)c5cc(N)ccc5CC[C@@H]34)[C@]1(C)CC2
InChIInChI=1S/C40H56N4O4/c1-36-17-8-18-37(2,32(36)15-12-25-10-13-27(41)22-29(25)36)34(47)44(7)35(48)39(4)20-9-19-38(3)30-23-28(43-33(46)31(24-45)42-6)14-11-26(30)16-21-40(38,39)5/h10-11,13-14,22-23,31-32,42,45H,8-9,12,15-21,24,41H2,1-7H3,(H,43,46)/t31-,32+,36+,37-,38+,39+,40+/m0/s1
InChIKeyCYWOUWHRXFZAGD-ANKJFHJCSA-N
MW656.91 g/mol
LogP5.88
Rot. Bonds6

About (1S,4aS,10aR)-N-[(1S,4aS,10aR)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-6-[[(2S)-3-hydroxy-2-(methylamino)propanoyl]amino]-N,1,4a,10a-tetramethyl-3,4,9,10-tetrahydro-2H-phenanthrene-1-carboxamide

(1S,4aS,10aR)-N-[(1S,4aS,10aR)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-6-[[(2S)-3-hydroxy-2-(methylamino)propanoyl]amino]-N,1,4a,10a-tetramethyl-3,4,9,10-tetrahydro-2H-phenanthrene-1-carboxamide (PubChem CID 146256620) has the molecular formula C40H56N4O4 and a molecular weight of 656.91 g/mol. Its IUPAC name is (1S,4aS,10aR)-N-[(1S,4aS,10aR)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-6-[[(2S)-3-hydroxy-2-(methylamino)propanoyl]amino]-N,1,4a,10a-tetramethyl-3,4,9,10-tetrahydro-2H-phenanthrene-1-carboxamide.

Molecular Properties

Compound Name(1S,4aS,10aR)-N-[(1S,4aS,10aR)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-6-[[(2S)-3-hydroxy-2-(methylamino)propanoyl]amino]-N,1,4a,10a-tetramethyl-3,4,9,10-tetrahydro-2H-phenanthrene-1-carboxamide
PubChem CID146256620
Molecular FormulaC40H56N4O4
Molecular Weight656.91 g/mol
Exact Mass656.43
IUPAC Name(1S,4aS,10aR)-N-[(1S,4aS,10aR)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-6-[[(2S)-3-hydroxy-2-(methylamino)propanoyl]amino]-N,1,4a,10a-tetramethyl-3,4,9,10-tetrahydro-2H-phenanthrene-1-carboxamide
SMILESCN[C@@H](CO)C(=O)Nc1ccc2c(c1)[C@@]1(C)CCC[C@](C)(C(=O)N(C)C(=O)[C@@]3(C)CCC[C@]4(C)c5cc(N)ccc5CC[C@@H]34)[C@]1(C)CC2
InChIInChI=1S/C40H56N4O4/c1-36-17-8-18-37(2,32(36)15-12-25-10-13-27(41)22-29(25)36)34(47)44(7)35(48)39(4)20-9-19-38(3)30-23-28(43-33(46)31(24-45)42-6)14-11-26(30)16-21-40(38,39)5/h10-11,13-14,22-23,31-32,42,45H,8-9,12,15-21,24,41H2,1-7H3,(H,43,46)/t31-,32+,36+,37-,38+,39+,40+/m0/s1
InChIKeyCYWOUWHRXFZAGD-ANKJFHJCSA-N
XLogP5.88
TPSA124.76 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.91
LogP ≤ 55.88
H-Bond Donors ≤ 54
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-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-6-[[(2S)-3-hydroxy-2-(methylamino)propanoyl]amino]-N,1,4a,10a-tetramethyl-3,4,9,10-tetrahydro-2H-phenanthrene-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-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-6-[[(2S)-3-hydroxy-2-(methylamino)propanoyl]amino]-N,1,4a,10a-tetramethyl-3,4,9,10-tetrahydro-2H-phenanthrene-1-carboxamide?
The IUPAC name of (1S,4aS,10aR)-N-[(1S,4aS,10aR)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-6-[[(2S)-3-hydroxy-2-(methylamino)propanoyl]amino]-N,1,4a,10a-tetramethyl-3,4,9,10-tetrahydro-2H-phenanthrene-1-carboxamide (CID 146256620) is (1S,4aS,10aR)-N-[(1S,4aS,10aR)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-6-[[(2S)-3-hydroxy-2-(methylamino)propanoyl]amino]-N,1,4a,10a-tetramethyl-3,4,9,10-tetrahydro-2H-phenanthrene-1-carboxamide.
What is the SMILES notation for (1S,4aS,10aR)-N-[(1S,4aS,10aR)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-6-[[(2S)-3-hydroxy-2-(methylamino)propanoyl]amino]-N,1,4a,10a-tetramethyl-3,4,9,10-tetrahydro-2H-phenanthrene-1-carboxamide?
The canonical SMILES for (1S,4aS,10aR)-N-[(1S,4aS,10aR)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-6-[[(2S)-3-hydroxy-2-(methylamino)propanoyl]amino]-N,1,4a,10a-tetramethyl-3,4,9,10-tetrahydro-2H-phenanthrene-1-carboxamide is CN[C@@H](CO)C(=O)Nc1ccc2c(c1)[C@@]1(C)CCC[C@](C)(C(=O)N(C)C(=O)[C@@]3(C)CCC[C@]4(C)c5cc(N)ccc5CC[C@@H]34)[C@]1(C)CC2.
What is the InChIKey of (1S,4aS,10aR)-N-[(1S,4aS,10aR)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-6-[[(2S)-3-hydroxy-2-(methylamino)propanoyl]amino]-N,1,4a,10a-tetramethyl-3,4,9,10-tetrahydro-2H-phenanthrene-1-carboxamide?
The InChIKey is CYWOUWHRXFZAGD-ANKJFHJCSA-N. The full InChI is InChI=1S/C40H56N4O4/c1-36-17-8-18-37(2,32(36)15-12-25-10-13-27(41)22-29(25)36)34(47)44(7)35(48)39(4)20-9-19-38(3)30-23-28(43-33(46)31(24-45)42-6)14-11-26(30)16-21-40(38,39)5/h10-11,13-14,22-23,31-32,42,45H,8-9,12,15-21,24,41H2,1-7H3,(H,43,46)/t31-,32+,36+,37-,38+,39+,40+/m0/s1.
What are the key properties of (1S,4aS,10aR)-N-[(1S,4aS,10aR)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-6-[[(2S)-3-hydroxy-2-(methylamino)propanoyl]amino]-N,1,4a,10a-tetramethyl-3,4,9,10-tetrahydro-2H-phenanthrene-1-carboxamide?
(1S,4aS,10aR)-N-[(1S,4aS,10aR)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-6-[[(2S)-3-hydroxy-2-(methylamino)propanoyl]amino]-N,1,4a,10a-tetramethyl-3,4,9,10-tetrahydro-2H-phenanthrene-1-carboxamide has a molecular weight of 656.91 g/mol, XLogP of 5.88, 6 rotatable bonds, 4 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-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-6-[[(2S)-3-hydroxy-2-(methylamino)propanoyl]amino]-N,1,4a,10a-tetramethyl-3,4,9,10-tetrahydro-2H-phenanthrene-1-carboxamide is sourced from PubChem (CID 146256620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).