(1S)-6-amino-N-[(1S)-6-(dibenzylamino)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-N,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide

C49H59N3O2 — CID 175613231

IUPAC(1S)-6-amino-N-[(1S)-6-(dibenzylamino)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-N,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide
SMILESCN(C(=O)[C@@]1(C)CCCC2(C)c3cc(N)ccc3CCC21)C(=O)[C@@]1(C)CCCC2(C)c3cc(N(Cc4ccccc4)Cc4ccccc4)ccc3CCC21
InChIInChI=1S/C49H59N3O2/c1-46-26-12-28-48(3,42(46)24-20-36-18-22-38(50)30-40(36)46)44(53)51(5)45(54)49(4)29-13-27-47(2)41-31-39(23-19-37(41)21-25-43(47)49)52(32-34-14-8-6-9-15-34)33-35-16-10-7-11-17-35/h6-11,14-19,22-23,30-31,42-43H,12-13,20-21,24-29,32-33,50H2,1-5H3/t42?,43?,46?,47?,48-,49-/m0/s1
InChIKeyFWTSTHHDQGRBLH-BZRDRDKXSA-N
MW722.03 g/mol
LogP10.18
Rot. Bonds7

About (1S)-6-amino-N-[(1S)-6-(dibenzylamino)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-N,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide

(1S)-6-amino-N-[(1S)-6-(dibenzylamino)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-N,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide (PubChem CID 175613231) has the molecular formula C49H59N3O2 and a molecular weight of 722.03 g/mol. Its IUPAC name is (1S)-6-amino-N-[(1S)-6-(dibenzylamino)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-N,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide.

Molecular Properties

Compound Name(1S)-6-amino-N-[(1S)-6-(dibenzylamino)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-N,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide
PubChem CID175613231
Molecular FormulaC49H59N3O2
Molecular Weight722.03 g/mol
Exact Mass721.46
IUPAC Name(1S)-6-amino-N-[(1S)-6-(dibenzylamino)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-N,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide
SMILESCN(C(=O)[C@@]1(C)CCCC2(C)c3cc(N)ccc3CCC21)C(=O)[C@@]1(C)CCCC2(C)c3cc(N(Cc4ccccc4)Cc4ccccc4)ccc3CCC21
InChIInChI=1S/C49H59N3O2/c1-46-26-12-28-48(3,42(46)24-20-36-18-22-38(50)30-40(36)46)44(53)51(5)45(54)49(4)29-13-27-47(2)41-31-39(23-19-37(41)21-25-43(47)49)52(32-34-14-8-6-9-15-34)33-35-16-10-7-11-17-35/h6-11,14-19,22-23,30-31,42-43H,12-13,20-21,24-29,32-33,50H2,1-5H3/t42?,43?,46?,47?,48-,49-/m0/s1
InChIKeyFWTSTHHDQGRBLH-BZRDRDKXSA-N
XLogP10.18
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.03
LogP ≤ 510.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S)-6-amino-N-[(1S)-6-(dibenzylamino)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-N,1,4a-trimethyl-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)-6-amino-N-[(1S)-6-(dibenzylamino)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-N,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide?
The IUPAC name of (1S)-6-amino-N-[(1S)-6-(dibenzylamino)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-N,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide (CID 175613231) is (1S)-6-amino-N-[(1S)-6-(dibenzylamino)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-N,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide.
What is the SMILES notation for (1S)-6-amino-N-[(1S)-6-(dibenzylamino)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-N,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide?
The canonical SMILES for (1S)-6-amino-N-[(1S)-6-(dibenzylamino)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-N,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide is CN(C(=O)[C@@]1(C)CCCC2(C)c3cc(N)ccc3CCC21)C(=O)[C@@]1(C)CCCC2(C)c3cc(N(Cc4ccccc4)Cc4ccccc4)ccc3CCC21.
What is the InChIKey of (1S)-6-amino-N-[(1S)-6-(dibenzylamino)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-N,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide?
The InChIKey is FWTSTHHDQGRBLH-BZRDRDKXSA-N. The full InChI is InChI=1S/C49H59N3O2/c1-46-26-12-28-48(3,42(46)24-20-36-18-22-38(50)30-40(36)46)44(53)51(5)45(54)49(4)29-13-27-47(2)41-31-39(23-19-37(41)21-25-43(47)49)52(32-34-14-8-6-9-15-34)33-35-16-10-7-11-17-35/h6-11,14-19,22-23,30-31,42-43H,12-13,20-21,24-29,32-33,50H2,1-5H3/t42?,43?,46?,47?,48-,49-/m0/s1.
What are the key properties of (1S)-6-amino-N-[(1S)-6-(dibenzylamino)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-N,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide?
(1S)-6-amino-N-[(1S)-6-(dibenzylamino)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-N,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide has a molecular weight of 722.03 g/mol, XLogP of 10.18, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-6-amino-N-[(1S)-6-(dibenzylamino)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-N,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide is sourced from PubChem (CID 175613231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).