(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(5-bromothiophen-2-yl)propyl]amino]propanoyl]amino]-N-ethyl-3-methylbutanamide

C17H29BrN4O2S — CID 58024188

IUPAC(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(5-bromothiophen-2-yl)propyl]amino]propanoyl]amino]-N-ethyl-3-methylbutanamide
SMILESCCNC(=O)[C@@H](NC(=O)[C@H](C)NC[C@@H](N)Cc1ccc(Br)s1)C(C)C
InChIInChI=1S/C17H29BrN4O2S/c1-5-20-17(24)15(10(2)3)22-16(23)11(4)21-9-12(19)8-13-6-7-14(18)25-13/h6-7,10-12,15,21H,5,8-9,19H2,1-4H3,(H,20,24)(H,22,23)/t11-,12-,15-/m0/s1
InChIKeyWNTVZABEFORCPK-HUBLWGQQSA-N
MW433.42 g/mol
LogP1.64
Rot. Bonds10

About (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(5-bromothiophen-2-yl)propyl]amino]propanoyl]amino]-N-ethyl-3-methylbutanamide

(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(5-bromothiophen-2-yl)propyl]amino]propanoyl]amino]-N-ethyl-3-methylbutanamide (PubChem CID 58024188) has the molecular formula C17H29BrN4O2S and a molecular weight of 433.42 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(5-bromothiophen-2-yl)propyl]amino]propanoyl]amino]-N-ethyl-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(5-bromothiophen-2-yl)propyl]amino]propanoyl]amino]-N-ethyl-3-methylbutanamide
PubChem CID58024188
Molecular FormulaC17H29BrN4O2S
Molecular Weight433.42 g/mol
Exact Mass432.12
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(5-bromothiophen-2-yl)propyl]amino]propanoyl]amino]-N-ethyl-3-methylbutanamide
SMILESCCNC(=O)[C@@H](NC(=O)[C@H](C)NC[C@@H](N)Cc1ccc(Br)s1)C(C)C
InChIInChI=1S/C17H29BrN4O2S/c1-5-20-17(24)15(10(2)3)22-16(23)11(4)21-9-12(19)8-13-6-7-14(18)25-13/h6-7,10-12,15,21H,5,8-9,19H2,1-4H3,(H,20,24)(H,22,23)/t11-,12-,15-/m0/s1
InChIKeyWNTVZABEFORCPK-HUBLWGQQSA-N
XLogP1.64
TPSA96.25 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.42
LogP ≤ 51.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(5-bromothiophen-2-yl)propyl]amino]propanoyl]amino]-N-ethyl-3-methylbutanamide?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(5-bromothiophen-2-yl)propyl]amino]propanoyl]amino]-N-ethyl-3-methylbutanamide (CID 58024188) is (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(5-bromothiophen-2-yl)propyl]amino]propanoyl]amino]-N-ethyl-3-methylbutanamide.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(5-bromothiophen-2-yl)propyl]amino]propanoyl]amino]-N-ethyl-3-methylbutanamide?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(5-bromothiophen-2-yl)propyl]amino]propanoyl]amino]-N-ethyl-3-methylbutanamide is CCNC(=O)[C@@H](NC(=O)[C@H](C)NC[C@@H](N)Cc1ccc(Br)s1)C(C)C.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(5-bromothiophen-2-yl)propyl]amino]propanoyl]amino]-N-ethyl-3-methylbutanamide?
The InChIKey is WNTVZABEFORCPK-HUBLWGQQSA-N. The full InChI is InChI=1S/C17H29BrN4O2S/c1-5-20-17(24)15(10(2)3)22-16(23)11(4)21-9-12(19)8-13-6-7-14(18)25-13/h6-7,10-12,15,21H,5,8-9,19H2,1-4H3,(H,20,24)(H,22,23)/t11-,12-,15-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(5-bromothiophen-2-yl)propyl]amino]propanoyl]amino]-N-ethyl-3-methylbutanamide?
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(5-bromothiophen-2-yl)propyl]amino]propanoyl]amino]-N-ethyl-3-methylbutanamide has a molecular weight of 433.42 g/mol, XLogP of 1.64, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(5-bromothiophen-2-yl)propyl]amino]propanoyl]amino]-N-ethyl-3-methylbutanamide is sourced from PubChem (CID 58024188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).