(2S)-4-amino-N-[(2S)-1-amino-1-oxo-3,3-diphenylpropan-2-yl]-2-[(4-methylnaphthalen-1-yl)sulfonylamino]butanamide;sulfane

C30H36N4O4S3 — CID 160833351

IUPAC(2S)-4-amino-N-[(2S)-1-amino-1-oxo-3,3-diphenylpropan-2-yl]-2-[(4-methylnaphthalen-1-yl)sulfonylamino]butanamide;sulfane
SMILESCc1ccc(S(=O)(=O)N[C@@H](CCN)C(=O)N[C@H](C(N)=O)C(c2ccccc2)c2ccccc2)c2ccccc12.S.S
InChIInChI=1S/C30H32N4O4S.2H2S/c1-20-16-17-26(24-15-9-8-14-23(20)24)39(37,38)34-25(18-19-31)30(36)33-28(29(32)35)27(21-10-4-2-5-11-21)22-12-6-3-7-13-22;;/h2-17,25,27-28,34H,18-19,31H2,1H3,(H2,32,35)(H,33,36);2*1H2/t25-,28-;;/m0../s1
InChIKeySHCBNUQJMNSYCB-XTUPZCHSSA-N
MW612.84 g/mol
LogP3.17
Rot. Bonds11

About (2S)-4-amino-N-[(2S)-1-amino-1-oxo-3,3-diphenylpropan-2-yl]-2-[(4-methylnaphthalen-1-yl)sulfonylamino]butanamide;sulfane

(2S)-4-amino-N-[(2S)-1-amino-1-oxo-3,3-diphenylpropan-2-yl]-2-[(4-methylnaphthalen-1-yl)sulfonylamino]butanamide;sulfane (PubChem CID 160833351) has the molecular formula C30H36N4O4S3 and a molecular weight of 612.84 g/mol. Its IUPAC name is (2S)-4-amino-N-[(2S)-1-amino-1-oxo-3,3-diphenylpropan-2-yl]-2-[(4-methylnaphthalen-1-yl)sulfonylamino]butanamide;sulfane.

Molecular Properties

Compound Name(2S)-4-amino-N-[(2S)-1-amino-1-oxo-3,3-diphenylpropan-2-yl]-2-[(4-methylnaphthalen-1-yl)sulfonylamino]butanamide;sulfane
PubChem CID160833351
Molecular FormulaC30H36N4O4S3
Molecular Weight612.84 g/mol
Exact Mass612.19
IUPAC Name(2S)-4-amino-N-[(2S)-1-amino-1-oxo-3,3-diphenylpropan-2-yl]-2-[(4-methylnaphthalen-1-yl)sulfonylamino]butanamide;sulfane
SMILESCc1ccc(S(=O)(=O)N[C@@H](CCN)C(=O)N[C@H](C(N)=O)C(c2ccccc2)c2ccccc2)c2ccccc12.S.S
InChIInChI=1S/C30H32N4O4S.2H2S/c1-20-16-17-26(24-15-9-8-14-23(20)24)39(37,38)34-25(18-19-31)30(36)33-28(29(32)35)27(21-10-4-2-5-11-21)22-12-6-3-7-13-22;;/h2-17,25,27-28,34H,18-19,31H2,1H3,(H2,32,35)(H,33,36);2*1H2/t25-,28-;;/m0../s1
InChIKeySHCBNUQJMNSYCB-XTUPZCHSSA-N
XLogP3.17
TPSA144.38 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.84
LogP ≤ 53.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-N-[(2S)-1-amino-1-oxo-3,3-diphenylpropan-2-yl]-2-[(4-methylnaphthalen-1-yl)sulfonylamino]butanamide;sulfane?
The IUPAC name of (2S)-4-amino-N-[(2S)-1-amino-1-oxo-3,3-diphenylpropan-2-yl]-2-[(4-methylnaphthalen-1-yl)sulfonylamino]butanamide;sulfane (CID 160833351) is (2S)-4-amino-N-[(2S)-1-amino-1-oxo-3,3-diphenylpropan-2-yl]-2-[(4-methylnaphthalen-1-yl)sulfonylamino]butanamide;sulfane.
What is the SMILES notation for (2S)-4-amino-N-[(2S)-1-amino-1-oxo-3,3-diphenylpropan-2-yl]-2-[(4-methylnaphthalen-1-yl)sulfonylamino]butanamide;sulfane?
The canonical SMILES for (2S)-4-amino-N-[(2S)-1-amino-1-oxo-3,3-diphenylpropan-2-yl]-2-[(4-methylnaphthalen-1-yl)sulfonylamino]butanamide;sulfane is Cc1ccc(S(=O)(=O)N[C@@H](CCN)C(=O)N[C@H](C(N)=O)C(c2ccccc2)c2ccccc2)c2ccccc12.S.S.
What is the InChIKey of (2S)-4-amino-N-[(2S)-1-amino-1-oxo-3,3-diphenylpropan-2-yl]-2-[(4-methylnaphthalen-1-yl)sulfonylamino]butanamide;sulfane?
The InChIKey is SHCBNUQJMNSYCB-XTUPZCHSSA-N. The full InChI is InChI=1S/C30H32N4O4S.2H2S/c1-20-16-17-26(24-15-9-8-14-23(20)24)39(37,38)34-25(18-19-31)30(36)33-28(29(32)35)27(21-10-4-2-5-11-21)22-12-6-3-7-13-22;;/h2-17,25,27-28,34H,18-19,31H2,1H3,(H2,32,35)(H,33,36);2*1H2/t25-,28-;;/m0../s1.
What are the key properties of (2S)-4-amino-N-[(2S)-1-amino-1-oxo-3,3-diphenylpropan-2-yl]-2-[(4-methylnaphthalen-1-yl)sulfonylamino]butanamide;sulfane?
(2S)-4-amino-N-[(2S)-1-amino-1-oxo-3,3-diphenylpropan-2-yl]-2-[(4-methylnaphthalen-1-yl)sulfonylamino]butanamide;sulfane has a molecular weight of 612.84 g/mol, XLogP of 3.17, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-amino-N-[(2S)-1-amino-1-oxo-3,3-diphenylpropan-2-yl]-2-[(4-methylnaphthalen-1-yl)sulfonylamino]butanamide;sulfane is sourced from PubChem (CID 160833351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).