(2S)-2,6-diamino-N-[(4bS,8S,8aR)-8-[(1R,4aS)-6-hydroxy-4a-methyl-3'-oxospiro[2,3,4,9,10,10a-hexahydrophenanthrene-1,2'-aziridine]-1'-carbonyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]hexanamide

C39H52N4O4 — CID 153362621

IUPAC(2S)-2,6-diamino-N-[(4bS,8S,8aR)-8-[(1R,4aS)-6-hydroxy-4a-methyl-3'-oxospiro[2,3,4,9,10,10a-hexahydrophenanthrene-1,2'-aziridine]-1'-carbonyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]hexanamide
SMILESC[C@]12CCC[C@]3(C(=O)N3C(=O)[C@@]3(C)CCC[C@]4(C)c5cc(NC(=O)[C@@H](N)CCCCN)ccc5CC[C@@H]34)C1CCc1ccc(O)cc12
InChIInChI=1S/C39H52N4O4/c1-36-17-6-19-38(3,31(36)15-11-24-9-13-26(22-28(24)36)42-33(45)30(41)8-4-5-21-40)34(46)43-35(47)39(43)20-7-18-37(2)29-23-27(44)14-10-25(29)12-16-32(37)39/h9-10,13-14,22-23,30-32,44H,4-8,11-12,15-21,40-41H2,1-3H3,(H,42,45)/t30-,31+,32?,36+,37+,38-,39+,43?/m0/s1
InChIKeySMQTYWOPNFHAGX-XGUXPHRUSA-N
MW640.87 g/mol
LogP5.61
Rot. Bonds7

About (2S)-2,6-diamino-N-[(4bS,8S,8aR)-8-[(1R,4aS)-6-hydroxy-4a-methyl-3'-oxospiro[2,3,4,9,10,10a-hexahydrophenanthrene-1,2'-aziridine]-1'-carbonyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]hexanamide

(2S)-2,6-diamino-N-[(4bS,8S,8aR)-8-[(1R,4aS)-6-hydroxy-4a-methyl-3'-oxospiro[2,3,4,9,10,10a-hexahydrophenanthrene-1,2'-aziridine]-1'-carbonyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]hexanamide (PubChem CID 153362621) has the molecular formula C39H52N4O4 and a molecular weight of 640.87 g/mol. Its IUPAC name is (2S)-2,6-diamino-N-[(4bS,8S,8aR)-8-[(1R,4aS)-6-hydroxy-4a-methyl-3'-oxospiro[2,3,4,9,10,10a-hexahydrophenanthrene-1,2'-aziridine]-1'-carbonyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]hexanamide.

Molecular Properties

Compound Name(2S)-2,6-diamino-N-[(4bS,8S,8aR)-8-[(1R,4aS)-6-hydroxy-4a-methyl-3'-oxospiro[2,3,4,9,10,10a-hexahydrophenanthrene-1,2'-aziridine]-1'-carbonyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]hexanamide
PubChem CID153362621
Molecular FormulaC39H52N4O4
Molecular Weight640.87 g/mol
Exact Mass640.40
IUPAC Name(2S)-2,6-diamino-N-[(4bS,8S,8aR)-8-[(1R,4aS)-6-hydroxy-4a-methyl-3'-oxospiro[2,3,4,9,10,10a-hexahydrophenanthrene-1,2'-aziridine]-1'-carbonyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]hexanamide
SMILESC[C@]12CCC[C@]3(C(=O)N3C(=O)[C@@]3(C)CCC[C@]4(C)c5cc(NC(=O)[C@@H](N)CCCCN)ccc5CC[C@@H]34)C1CCc1ccc(O)cc12
InChIInChI=1S/C39H52N4O4/c1-36-17-6-19-38(3,31(36)15-11-24-9-13-26(22-28(24)36)42-33(45)30(41)8-4-5-21-40)34(46)43-35(47)39(43)20-7-18-37(2)29-23-27(44)14-10-25(29)12-16-32(37)39/h9-10,13-14,22-23,30-32,44H,4-8,11-12,15-21,40-41H2,1-3H3,(H,42,45)/t30-,31+,32?,36+,37+,38-,39+,43?/m0/s1
InChIKeySMQTYWOPNFHAGX-XGUXPHRUSA-N
XLogP5.61
TPSA138.52 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.87
LogP ≤ 55.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (2S)-2,6-diamino-N-[(4bS,8S,8aR)-8-[(1R,4aS)-6-hydroxy-4a-methyl-3'-oxospiro[2,3,4,9,10,10a-hexahydrophenanthrene-1,2'-aziridine]-1'-carbonyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]hexanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2,6-diamino-N-[(4bS,8S,8aR)-8-[(1R,4aS)-6-hydroxy-4a-methyl-3'-oxospiro[2,3,4,9,10,10a-hexahydrophenanthrene-1,2'-aziridine]-1'-carbonyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]hexanamide?
The IUPAC name of (2S)-2,6-diamino-N-[(4bS,8S,8aR)-8-[(1R,4aS)-6-hydroxy-4a-methyl-3'-oxospiro[2,3,4,9,10,10a-hexahydrophenanthrene-1,2'-aziridine]-1'-carbonyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]hexanamide (CID 153362621) is (2S)-2,6-diamino-N-[(4bS,8S,8aR)-8-[(1R,4aS)-6-hydroxy-4a-methyl-3'-oxospiro[2,3,4,9,10,10a-hexahydrophenanthrene-1,2'-aziridine]-1'-carbonyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]hexanamide.
What is the SMILES notation for (2S)-2,6-diamino-N-[(4bS,8S,8aR)-8-[(1R,4aS)-6-hydroxy-4a-methyl-3'-oxospiro[2,3,4,9,10,10a-hexahydrophenanthrene-1,2'-aziridine]-1'-carbonyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]hexanamide?
The canonical SMILES for (2S)-2,6-diamino-N-[(4bS,8S,8aR)-8-[(1R,4aS)-6-hydroxy-4a-methyl-3'-oxospiro[2,3,4,9,10,10a-hexahydrophenanthrene-1,2'-aziridine]-1'-carbonyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]hexanamide is C[C@]12CCC[C@]3(C(=O)N3C(=O)[C@@]3(C)CCC[C@]4(C)c5cc(NC(=O)[C@@H](N)CCCCN)ccc5CC[C@@H]34)C1CCc1ccc(O)cc12.
What is the InChIKey of (2S)-2,6-diamino-N-[(4bS,8S,8aR)-8-[(1R,4aS)-6-hydroxy-4a-methyl-3'-oxospiro[2,3,4,9,10,10a-hexahydrophenanthrene-1,2'-aziridine]-1'-carbonyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]hexanamide?
The InChIKey is SMQTYWOPNFHAGX-XGUXPHRUSA-N. The full InChI is InChI=1S/C39H52N4O4/c1-36-17-6-19-38(3,31(36)15-11-24-9-13-26(22-28(24)36)42-33(45)30(41)8-4-5-21-40)34(46)43-35(47)39(43)20-7-18-37(2)29-23-27(44)14-10-25(29)12-16-32(37)39/h9-10,13-14,22-23,30-32,44H,4-8,11-12,15-21,40-41H2,1-3H3,(H,42,45)/t30-,31+,32?,36+,37+,38-,39+,43?/m0/s1.
What are the key properties of (2S)-2,6-diamino-N-[(4bS,8S,8aR)-8-[(1R,4aS)-6-hydroxy-4a-methyl-3'-oxospiro[2,3,4,9,10,10a-hexahydrophenanthrene-1,2'-aziridine]-1'-carbonyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]hexanamide?
(2S)-2,6-diamino-N-[(4bS,8S,8aR)-8-[(1R,4aS)-6-hydroxy-4a-methyl-3'-oxospiro[2,3,4,9,10,10a-hexahydrophenanthrene-1,2'-aziridine]-1'-carbonyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]hexanamide has a molecular weight of 640.87 g/mol, XLogP of 5.61, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,6-diamino-N-[(4bS,8S,8aR)-8-[(1R,4aS)-6-hydroxy-4a-methyl-3'-oxospiro[2,3,4,9,10,10a-hexahydrophenanthrene-1,2'-aziridine]-1'-carbonyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]hexanamide is sourced from PubChem (CID 153362621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).