(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-N-[(2S)-1-oxo-1-[[(2S)-1-oxopropan-2-yl]amino]propan-2-yl]butanediamide

C27H40N8O9 — CID 121005801

IUPAC(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-N-[(2S)-1-oxo-1-[[(2S)-1-oxopropan-2-yl]amino]propan-2-yl]butanediamide
SMILESC[C@H](N)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C=O
InChIInChI=1S/C27H40N8O9/c1-13(12-36)31-24(41)15(3)32-27(44)20(10-21(29)38)35-25(42)16(4)33-26(43)19(9-17-5-7-18(37)8-6-17)34-22(39)11-30-23(40)14(2)28/h5-8,12-16,19-20,37H,9-11,28H2,1-4H3,(H2,29,38)(H,30,40)(H,31,41)(H,32,44)(H,33,43)(H,34,39)(H,35,42)/t13-,14-,15-,16-,19-,20-/m0/s1
InChIKeyAPOJKNCRMVUTBP-IGVQRDAMSA-N
MW620.66 g/mol
LogP-4.04
Rot. Bonds17

About (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-N-[(2S)-1-oxo-1-[[(2S)-1-oxopropan-2-yl]amino]propan-2-yl]butanediamide

(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-N-[(2S)-1-oxo-1-[[(2S)-1-oxopropan-2-yl]amino]propan-2-yl]butanediamide (PubChem CID 121005801) has the molecular formula C27H40N8O9 and a molecular weight of 620.66 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-N-[(2S)-1-oxo-1-[[(2S)-1-oxopropan-2-yl]amino]propan-2-yl]butanediamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-N-[(2S)-1-oxo-1-[[(2S)-1-oxopropan-2-yl]amino]propan-2-yl]butanediamide
PubChem CID121005801
Molecular FormulaC27H40N8O9
Molecular Weight620.66 g/mol
Exact Mass620.29
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-N-[(2S)-1-oxo-1-[[(2S)-1-oxopropan-2-yl]amino]propan-2-yl]butanediamide
SMILESC[C@H](N)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C=O
InChIInChI=1S/C27H40N8O9/c1-13(12-36)31-24(41)15(3)32-27(44)20(10-21(29)38)35-25(42)16(4)33-26(43)19(9-17-5-7-18(37)8-6-17)34-22(39)11-30-23(40)14(2)28/h5-8,12-16,19-20,37H,9-11,28H2,1-4H3,(H2,29,38)(H,30,40)(H,31,41)(H,32,44)(H,33,43)(H,34,39)(H,35,42)/t13-,14-,15-,16-,19-,20-/m0/s1
InChIKeyAPOJKNCRMVUTBP-IGVQRDAMSA-N
XLogP-4.04
TPSA281.01 Ų
H-Bond Donors9
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.66
LogP ≤ 5-4.04
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-N-[(2S)-1-oxo-1-[[(2S)-1-oxopropan-2-yl]amino]propan-2-yl]butanediamide with MolForge

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Related Compounds

4-amino-2-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]propanoylamino]-4-oxobutanoic acid
CID 19952800
2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 22652235
2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoic acid
CID 18235730
2-[[2-[[4-amino-2-[[2-[[2-[[4-amino-2-[(2-amino-3-methylbutanoyl)amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-3-methylbutanoic acid
CID 22450930
2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18233652
3-(2-aminopropanoylamino)-4-[[2-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid
CID 18233932
2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoic acid
CID 18233749
2-[2-[[4-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]propanoylamino]acetic acid
CID 19950813
2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]acetic acid
CID 22652443
2-[[4-amino-2-[[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid
CID 18239775
(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]propanoic acid
CID 10189632
2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18235463

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-N-[(2S)-1-oxo-1-[[(2S)-1-oxopropan-2-yl]amino]propan-2-yl]butanediamide?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-N-[(2S)-1-oxo-1-[[(2S)-1-oxopropan-2-yl]amino]propan-2-yl]butanediamide (CID 121005801) is (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-N-[(2S)-1-oxo-1-[[(2S)-1-oxopropan-2-yl]amino]propan-2-yl]butanediamide.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-N-[(2S)-1-oxo-1-[[(2S)-1-oxopropan-2-yl]amino]propan-2-yl]butanediamide?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-N-[(2S)-1-oxo-1-[[(2S)-1-oxopropan-2-yl]amino]propan-2-yl]butanediamide is C[C@H](N)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C=O.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-N-[(2S)-1-oxo-1-[[(2S)-1-oxopropan-2-yl]amino]propan-2-yl]butanediamide?
The InChIKey is APOJKNCRMVUTBP-IGVQRDAMSA-N. The full InChI is InChI=1S/C27H40N8O9/c1-13(12-36)31-24(41)15(3)32-27(44)20(10-21(29)38)35-25(42)16(4)33-26(43)19(9-17-5-7-18(37)8-6-17)34-22(39)11-30-23(40)14(2)28/h5-8,12-16,19-20,37H,9-11,28H2,1-4H3,(H2,29,38)(H,30,40)(H,31,41)(H,32,44)(H,33,43)(H,34,39)(H,35,42)/t13-,14-,15-,16-,19-,20-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-N-[(2S)-1-oxo-1-[[(2S)-1-oxopropan-2-yl]amino]propan-2-yl]butanediamide?
(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-N-[(2S)-1-oxo-1-[[(2S)-1-oxopropan-2-yl]amino]propan-2-yl]butanediamide has a molecular weight of 620.66 g/mol, XLogP of -4.04, 17 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-N-[(2S)-1-oxo-1-[[(2S)-1-oxopropan-2-yl]amino]propan-2-yl]butanediamide is sourced from PubChem (CID 121005801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).