(2S)-2-amino-N-[(E,3S)-1-(benzenesulfonyl)-7-(naphthalen-1-ylsulfonylamino)hept-1-en-3-yl]-3-phenylpropanamide

C32H35N3O5S2 — CID 171353609

IUPAC(2S)-2-amino-N-[(E,3S)-1-(benzenesulfonyl)-7-(naphthalen-1-ylsulfonylamino)hept-1-en-3-yl]-3-phenylpropanamide
SMILESN[C@@H](Cc1ccccc1)C(=O)N[C@H](/C=C/S(=O)(=O)c1ccccc1)CCCCNS(=O)(=O)c1cccc2ccccc12
InChIInChI=1S/C32H35N3O5S2/c33-30(24-25-12-3-1-4-13-25)32(36)35-27(21-23-41(37,38)28-17-5-2-6-18-28)16-9-10-22-34-42(39,40)31-20-11-15-26-14-7-8-19-29(26)31/h1-8,11-15,17-21,23,27,30,34H,9-10,16,22,24,33H2,(H,35,36)/b23-21+/t27-,30-/m0/s1
InChIKeyYYGOCEKQETVOSZ-FNTSRBGKSA-N
MW605.78 g/mol
LogP4.33
Rot. Bonds14

About (2S)-2-amino-N-[(E,3S)-1-(benzenesulfonyl)-7-(naphthalen-1-ylsulfonylamino)hept-1-en-3-yl]-3-phenylpropanamide

(2S)-2-amino-N-[(E,3S)-1-(benzenesulfonyl)-7-(naphthalen-1-ylsulfonylamino)hept-1-en-3-yl]-3-phenylpropanamide (PubChem CID 171353609) has the molecular formula C32H35N3O5S2 and a molecular weight of 605.78 g/mol. Its IUPAC name is (2S)-2-amino-N-[(E,3S)-1-(benzenesulfonyl)-7-(naphthalen-1-ylsulfonylamino)hept-1-en-3-yl]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(E,3S)-1-(benzenesulfonyl)-7-(naphthalen-1-ylsulfonylamino)hept-1-en-3-yl]-3-phenylpropanamide
PubChem CID171353609
Molecular FormulaC32H35N3O5S2
Molecular Weight605.78 g/mol
Exact Mass605.20
IUPAC Name(2S)-2-amino-N-[(E,3S)-1-(benzenesulfonyl)-7-(naphthalen-1-ylsulfonylamino)hept-1-en-3-yl]-3-phenylpropanamide
SMILESN[C@@H](Cc1ccccc1)C(=O)N[C@H](/C=C/S(=O)(=O)c1ccccc1)CCCCNS(=O)(=O)c1cccc2ccccc12
InChIInChI=1S/C32H35N3O5S2/c33-30(24-25-12-3-1-4-13-25)32(36)35-27(21-23-41(37,38)28-17-5-2-6-18-28)16-9-10-22-34-42(39,40)31-20-11-15-26-14-7-8-19-29(26)31/h1-8,11-15,17-21,23,27,30,34H,9-10,16,22,24,33H2,(H,35,36)/b23-21+/t27-,30-/m0/s1
InChIKeyYYGOCEKQETVOSZ-FNTSRBGKSA-N
XLogP4.33
TPSA135.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.78
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(E,3S)-1-(benzenesulfonyl)-7-(naphthalen-1-ylsulfonylamino)hept-1-en-3-yl]-3-phenylpropanamide?
The IUPAC name of (2S)-2-amino-N-[(E,3S)-1-(benzenesulfonyl)-7-(naphthalen-1-ylsulfonylamino)hept-1-en-3-yl]-3-phenylpropanamide (CID 171353609) is (2S)-2-amino-N-[(E,3S)-1-(benzenesulfonyl)-7-(naphthalen-1-ylsulfonylamino)hept-1-en-3-yl]-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-amino-N-[(E,3S)-1-(benzenesulfonyl)-7-(naphthalen-1-ylsulfonylamino)hept-1-en-3-yl]-3-phenylpropanamide?
The canonical SMILES for (2S)-2-amino-N-[(E,3S)-1-(benzenesulfonyl)-7-(naphthalen-1-ylsulfonylamino)hept-1-en-3-yl]-3-phenylpropanamide is N[C@@H](Cc1ccccc1)C(=O)N[C@H](/C=C/S(=O)(=O)c1ccccc1)CCCCNS(=O)(=O)c1cccc2ccccc12.
What is the InChIKey of (2S)-2-amino-N-[(E,3S)-1-(benzenesulfonyl)-7-(naphthalen-1-ylsulfonylamino)hept-1-en-3-yl]-3-phenylpropanamide?
The InChIKey is YYGOCEKQETVOSZ-FNTSRBGKSA-N. The full InChI is InChI=1S/C32H35N3O5S2/c33-30(24-25-12-3-1-4-13-25)32(36)35-27(21-23-41(37,38)28-17-5-2-6-18-28)16-9-10-22-34-42(39,40)31-20-11-15-26-14-7-8-19-29(26)31/h1-8,11-15,17-21,23,27,30,34H,9-10,16,22,24,33H2,(H,35,36)/b23-21+/t27-,30-/m0/s1.
What are the key properties of (2S)-2-amino-N-[(E,3S)-1-(benzenesulfonyl)-7-(naphthalen-1-ylsulfonylamino)hept-1-en-3-yl]-3-phenylpropanamide?
(2S)-2-amino-N-[(E,3S)-1-(benzenesulfonyl)-7-(naphthalen-1-ylsulfonylamino)hept-1-en-3-yl]-3-phenylpropanamide has a molecular weight of 605.78 g/mol, XLogP of 4.33, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(E,3S)-1-(benzenesulfonyl)-7-(naphthalen-1-ylsulfonylamino)hept-1-en-3-yl]-3-phenylpropanamide is sourced from PubChem (CID 171353609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).