(2S)-2-amino-N-[(2R)-1-[[2-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]-3-(4-hydroxyphenyl)propanamide

C17H25N5O5S2 — CID 10114355

IUPAC(2S)-2-amino-N-[(2R)-1-[[2-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]-3-(4-hydroxyphenyl)propanamide
SMILESNC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIInChI=1S/C17H25N5O5S2/c18-11(5-9-1-3-10(23)4-2-9)16(26)22-13(8-29)17(27)20-6-14(24)21-12(7-28)15(19)25/h1-4,11-13,23,28-29H,5-8,18H2,(H2,19,25)(H,20,27)(H,21,24)(H,22,26)/t11-,12-,13-/m0/s1
InChIKeyUFIRLWDRABYLGK-AVGNSLFASA-N
MW443.55 g/mol
LogP-2.31
Rot. Bonds11

About (2S)-2-amino-N-[(2R)-1-[[2-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]-3-(4-hydroxyphenyl)propanamide

(2S)-2-amino-N-[(2R)-1-[[2-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]-3-(4-hydroxyphenyl)propanamide (PubChem CID 10114355) has the molecular formula C17H25N5O5S2 and a molecular weight of 443.55 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2R)-1-[[2-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]-3-(4-hydroxyphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(2R)-1-[[2-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]-3-(4-hydroxyphenyl)propanamide
PubChem CID10114355
Molecular FormulaC17H25N5O5S2
Molecular Weight443.55 g/mol
Exact Mass443.13
IUPAC Name(2S)-2-amino-N-[(2R)-1-[[2-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]-3-(4-hydroxyphenyl)propanamide
SMILESNC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIInChI=1S/C17H25N5O5S2/c18-11(5-9-1-3-10(23)4-2-9)16(26)22-13(8-29)17(27)20-6-14(24)21-12(7-28)15(19)25/h1-4,11-13,23,28-29H,5-8,18H2,(H2,19,25)(H,20,27)(H,21,24)(H,22,26)/t11-,12-,13-/m0/s1
InChIKeyUFIRLWDRABYLGK-AVGNSLFASA-N
XLogP-2.31
TPSA176.64 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.55
LogP ≤ 5-2.31
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (2S)-2-amino-N-[(2R)-1-[[2-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]-3-(4-hydroxyphenyl)propanamide with MolForge

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Launch Full Analysis

Related Compounds

2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid
CID 19951748
4-amino-2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-4-oxobutanoic acid
CID 19951746
2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]pentanedioic acid
CID 19951749
2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid
CID 19953051
2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoic acid
CID 19952993
3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[2-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid
CID 19951363
(2S)-2-amino-N-[2-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-4-(4-hydroxyphenyl)butanamide
CID 10228854
5-amino-2-[[2-[[5-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-5-oxopentanoic acid
CID 19952544
(2S)-2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 56639634
2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18235463
2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]acetyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18257435
(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-N-[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-4-methylsulfanylbutanamide
CID 13174937

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(2R)-1-[[2-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]-3-(4-hydroxyphenyl)propanamide?
The IUPAC name of (2S)-2-amino-N-[(2R)-1-[[2-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]-3-(4-hydroxyphenyl)propanamide (CID 10114355) is (2S)-2-amino-N-[(2R)-1-[[2-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]-3-(4-hydroxyphenyl)propanamide.
What is the SMILES notation for (2S)-2-amino-N-[(2R)-1-[[2-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]-3-(4-hydroxyphenyl)propanamide?
The canonical SMILES for (2S)-2-amino-N-[(2R)-1-[[2-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]-3-(4-hydroxyphenyl)propanamide is NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@@H](N)Cc1ccc(O)cc1.
What is the InChIKey of (2S)-2-amino-N-[(2R)-1-[[2-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]-3-(4-hydroxyphenyl)propanamide?
The InChIKey is UFIRLWDRABYLGK-AVGNSLFASA-N. The full InChI is InChI=1S/C17H25N5O5S2/c18-11(5-9-1-3-10(23)4-2-9)16(26)22-13(8-29)17(27)20-6-14(24)21-12(7-28)15(19)25/h1-4,11-13,23,28-29H,5-8,18H2,(H2,19,25)(H,20,27)(H,21,24)(H,22,26)/t11-,12-,13-/m0/s1.
What are the key properties of (2S)-2-amino-N-[(2R)-1-[[2-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]-3-(4-hydroxyphenyl)propanamide?
(2S)-2-amino-N-[(2R)-1-[[2-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]-3-(4-hydroxyphenyl)propanamide has a molecular weight of 443.55 g/mol, XLogP of -2.31, 11 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(2R)-1-[[2-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]-3-(4-hydroxyphenyl)propanamide is sourced from PubChem (CID 10114355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).