(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-1-[(2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoic acid

C28H41N7O9 — CID 10240159

IUPAC(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-1-[(2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CN)C(=O)O
InChIInChI=1S/C28H41N7O9/c1-15(2)24(28(43)44)34-25(40)18(9-10-21(30)37)32-23(39)14-31-26(41)20-4-3-11-35(20)27(42)19(33-22(38)13-29)12-16-5-7-17(36)8-6-16/h5-8,15,18-20,24,36H,3-4,9-14,29H2,1-2H3,(H2,30,37)(H,31,41)(H,32,39)(H,33,38)(H,34,40)(H,43,44)/t18-,19-,20-,24-/m0/s1
InChIKeyVTCFYKYDKDAJKZ-XHOYROJHSA-N
MW619.68 g/mol
LogP-2.54
Rot. Bonds16

About (2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-1-[(2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoic acid

(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-1-[(2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoic acid (PubChem CID 10240159) has the molecular formula C28H41N7O9 and a molecular weight of 619.68 g/mol. Its IUPAC name is (2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-1-[(2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-1-[(2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoic acid
PubChem CID10240159
Molecular FormulaC28H41N7O9
Molecular Weight619.68 g/mol
Exact Mass619.30
IUPAC Name(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-1-[(2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CN)C(=O)O
InChIInChI=1S/C28H41N7O9/c1-15(2)24(28(43)44)34-25(40)18(9-10-21(30)37)32-23(39)14-31-26(41)20-4-3-11-35(20)27(42)19(33-22(38)13-29)12-16-5-7-17(36)8-6-16/h5-8,15,18-20,24,36H,3-4,9-14,29H2,1-2H3,(H2,30,37)(H,31,41)(H,32,39)(H,33,38)(H,34,40)(H,43,44)/t18-,19-,20-,24-/m0/s1
InChIKeyVTCFYKYDKDAJKZ-XHOYROJHSA-N
XLogP-2.54
TPSA263.35 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.68
LogP ≤ 5-2.54
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Analyze (2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-1-[(2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-1-[(2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-1-[(2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoic acid (CID 10240159) is (2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-1-[(2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-1-[(2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-1-[(2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoic acid is CC(C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CN)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-1-[(2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoic acid?
The InChIKey is VTCFYKYDKDAJKZ-XHOYROJHSA-N. The full InChI is InChI=1S/C28H41N7O9/c1-15(2)24(28(43)44)34-25(40)18(9-10-21(30)37)32-23(39)14-31-26(41)20-4-3-11-35(20)27(42)19(33-22(38)13-29)12-16-5-7-17(36)8-6-16/h5-8,15,18-20,24,36H,3-4,9-14,29H2,1-2H3,(H2,30,37)(H,31,41)(H,32,39)(H,33,38)(H,34,40)(H,43,44)/t18-,19-,20-,24-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-1-[(2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoic acid?
(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-1-[(2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoic acid has a molecular weight of 619.68 g/mol, XLogP of -2.54, 16 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-1-[(2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 10240159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).