(3S,5S)-3-[(Z)-[(3R)-3-ethyl-8-hydroxy-1-oxo-5-[4-(pyrrolidin-1-ylmethyl)phenyl]-3,4-dihydronaphthalen-2-ylidene]-nitrosomethyl]-2,3-dihydroxy-5-(methylamino)-6-oxocyclohexene-1-carboxamide

C32H36N4O7 — CID 154505035

About (3S,5S)-3-[(Z)-[(3R)-3-ethyl-8-hydroxy-1-oxo-5-[4-(pyrrolidin-1-ylmethyl)phenyl]-3,4-dihydronaphthalen-2-ylidene]-nitrosomethyl]-2,3-dihydroxy-5-(methylamino)-6-oxocyclohexene-1-carboxamide

(3S,5S)-3-[(Z)-[(3R)-3-ethyl-8-hydroxy-1-oxo-5-[4-(pyrrolidin-1-ylmethyl)phenyl]-3,4-dihydronaphthalen-2-ylidene]-nitrosomethyl]-2,3-dihydroxy-5-(methylamino)-6-oxocyclohexene-1-carboxamide (PubChem CID 154505035) has the molecular formula C32H36N4O7 and a molecular weight of 588.66 g/mol. Its IUPAC name is (3S,5S)-3-[(Z)-[(3R)-3-ethyl-8-hydroxy-1-oxo-5-[4-(pyrrolidin-1-ylmethyl)phenyl]-3,4-dihydronaphthalen-2-ylidene]-nitrosomethyl]-2,3-dihydroxy-5-(methylamino)-6-oxocyclohexene-1-carboxamide.

Molecular Properties

• Compound Name: (3S,5S)-3-[(Z)-[(3R)-3-ethyl-8-hydroxy-1-oxo-5-[4-(pyrrolidin-1-ylmethyl)phenyl]-3,4-dihydronaphthalen-2-ylidene]-nitrosomethyl]-2,3-dihydroxy-5-(methylamino)-6-oxocyclohexene-1-carboxamide
• PubChem CID: 154505035
• Molecular Formula: C32H36N4O7
• Molecular Weight: 588.66 g/mol
• Exact Mass: 588.26
• IUPAC Name: (3S,5S)-3-[(Z)-[(3R)-3-ethyl-8-hydroxy-1-oxo-5-[4-(pyrrolidin-1-ylmethyl)phenyl]-3,4-dihydronaphthalen-2-ylidene]-nitrosomethyl]-2,3-dihydroxy-5-(methylamino)-6-oxocyclohexene-1-carboxamide
• SMILES: CC[C@@H]1Cc2c(-c3ccc(CN4CCCC4)cc3)ccc(O)c2C(=O)/C1=C(\N=O)[C@@]1(O)C[C@H](NC)C(=O)C(C(N)=O)=C1O
• InChI: InChI=1S/C32H36N4O7/c1-3-18-14-21-20(19-8-6-17(7-9-19)16-36-12-4-5-13-36)10-11-23(37)25(21)28(39)24(18)29(35-43)32(42)15-22(34-2)27(38)26(30(32)40)31(33)41/h6-11,18,22,34,37,40,42H,3-5,12-16H2,1-2H3,(H2,33,41)/b29-24-/t18-,22+,32+/m1/s1
• InChIKey: NGOUZJDSANYFNY-VEDOKXKNSA-N
• XLogP: 3.03
• TPSA: 182.62 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.66
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-3-[(Z)-[(3R)-3-ethyl-8-hydroxy-1-oxo-5-[4-(pyrrolidin-1-ylmethyl)phenyl]-3,4-dihydronaphthalen-2-ylidene]-nitrosomethyl]-2,3-dihydroxy-5-(methylamino)-6-oxocyclohexene-1-carboxamide?

The IUPAC name of (3S,5S)-3-[(Z)-[(3R)-3-ethyl-8-hydroxy-1-oxo-5-[4-(pyrrolidin-1-ylmethyl)phenyl]-3,4-dihydronaphthalen-2-ylidene]-nitrosomethyl]-2,3-dihydroxy-5-(methylamino)-6-oxocyclohexene-1-carboxamide (CID 154505035) is (3S,5S)-3-[(Z)-[(3R)-3-ethyl-8-hydroxy-1-oxo-5-[4-(pyrrolidin-1-ylmethyl)phenyl]-3,4-dihydronaphthalen-2-ylidene]-nitrosomethyl]-2,3-dihydroxy-5-(methylamino)-6-oxocyclohexene-1-carboxamide.

What is the SMILES notation for (3S,5S)-3-[(Z)-[(3R)-3-ethyl-8-hydroxy-1-oxo-5-[4-(pyrrolidin-1-ylmethyl)phenyl]-3,4-dihydronaphthalen-2-ylidene]-nitrosomethyl]-2,3-dihydroxy-5-(methylamino)-6-oxocyclohexene-1-carboxamide?

The canonical SMILES for (3S,5S)-3-[(Z)-[(3R)-3-ethyl-8-hydroxy-1-oxo-5-[4-(pyrrolidin-1-ylmethyl)phenyl]-3,4-dihydronaphthalen-2-ylidene]-nitrosomethyl]-2,3-dihydroxy-5-(methylamino)-6-oxocyclohexene-1-carboxamide is CC[C@@H]1Cc2c(-c3ccc(CN4CCCC4)cc3)ccc(O)c2C(=O)/C1=C(\N=O)[C@@]1(O)C[C@H](NC)C(=O)C(C(N)=O)=C1O.

What is the InChIKey of (3S,5S)-3-[(Z)-[(3R)-3-ethyl-8-hydroxy-1-oxo-5-[4-(pyrrolidin-1-ylmethyl)phenyl]-3,4-dihydronaphthalen-2-ylidene]-nitrosomethyl]-2,3-dihydroxy-5-(methylamino)-6-oxocyclohexene-1-carboxamide?

The InChIKey is NGOUZJDSANYFNY-VEDOKXKNSA-N. The full InChI is InChI=1S/C32H36N4O7/c1-3-18-14-21-20(19-8-6-17(7-9-19)16-36-12-4-5-13-36)10-11-23(37)25(21)28(39)24(18)29(35-43)32(42)15-22(34-2)27(38)26(30(32)40)31(33)41/h6-11,18,22,34,37,40,42H,3-5,12-16H2,1-2H3,(H2,33,41)/b29-24-/t18-,22+,32+/m1/s1.

What are the key properties of (3S,5S)-3-[(Z)-[(3R)-3-ethyl-8-hydroxy-1-oxo-5-[4-(pyrrolidin-1-ylmethyl)phenyl]-3,4-dihydronaphthalen-2-ylidene]-nitrosomethyl]-2,3-dihydroxy-5-(methylamino)-6-oxocyclohexene-1-carboxamide?

(3S,5S)-3-[(Z)-[(3R)-3-ethyl-8-hydroxy-1-oxo-5-[4-(pyrrolidin-1-ylmethyl)phenyl]-3,4-dihydronaphthalen-2-ylidene]-nitrosomethyl]-2,3-dihydroxy-5-(methylamino)-6-oxocyclohexene-1-carboxamide has a molecular weight of 588.66 g/mol, XLogP of 3.03, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5S)-3-[(Z)-[(3R)-3-ethyl-8-hydroxy-1-oxo-5-[4-(pyrrolidin-1-ylmethyl)phenyl]-3,4-dihydronaphthalen-2-ylidene]-nitrosomethyl]-2,3-dihydroxy-5-(methylamino)-6-oxocyclohexene-1-carboxamide is sourced from PubChem (CID 154505035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).