(2S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid

C22H37N9O12 — CID 71417636

IUPAC(2S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid
SMILESC[C@H](NC(=O)CN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H](CO)C(=O)O
InChIInChI=1S/C22H37N9O12/c1-9(27-16(36)5-23)18(38)31-12(7-32)21(41)30-11(4-15(25)35)20(40)29-10(2-3-14(24)34)19(39)26-6-17(37)28-13(8-33)22(42)43/h9-13,32-33H,2-8,23H2,1H3,(H2,24,34)(H2,25,35)(H,26,39)(H,27,36)(H,28,37)(H,29,40)(H,30,41)(H,31,38)(H,42,43)/t9-,10-,11-,12-,13-/m0/s1
InChIKeyJIUNBXQOKHETMB-VLJOUNFMSA-N
MW619.59 g/mol
LogP-8.28
Rot. Bonds20

About (2S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid

(2S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid (PubChem CID 71417636) has the molecular formula C22H37N9O12 and a molecular weight of 619.59 g/mol. Its IUPAC name is (2S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid
PubChem CID71417636
Molecular FormulaC22H37N9O12
Molecular Weight619.59 g/mol
Exact Mass619.26
IUPAC Name(2S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid
SMILESC[C@H](NC(=O)CN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H](CO)C(=O)O
InChIInChI=1S/C22H37N9O12/c1-9(27-16(36)5-23)18(38)31-12(7-32)21(41)30-11(4-15(25)35)20(40)29-10(2-3-14(24)34)19(39)26-6-17(37)28-13(8-33)22(42)43/h9-13,32-33H,2-8,23H2,1H3,(H2,24,34)(H2,25,35)(H,26,39)(H,27,36)(H,28,37)(H,29,40)(H,30,41)(H,31,38)(H,42,43)/t9-,10-,11-,12-,13-/m0/s1
InChIKeyJIUNBXQOKHETMB-VLJOUNFMSA-N
XLogP-8.28
TPSA364.56 Ų
H-Bond Donors12
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500619.59
LogP ≤ 5-8.28
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1012

Analyze (2S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid with MolForge

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Related Compounds

2-[[(2S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]propanoyl]amino]acetic acid
CID 11707275
2-[[4-amino-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid
CID 162844718
(2S)-4-amino-2-[[(2S)-2-[[2-[[2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid
CID 10284364
5-amino-2-[[2-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]acetyl]amino]-5-oxopentanoic acid
CID 18487270
5-amino-2-[[2-[2-[[4-amino-2-[2-[[2-[(2-amino-3-carboxypropanoyl)amino]acetyl]amino]propanoylamino]-4-oxobutanoyl]amino]propanoylamino]acetyl]amino]-5-oxopentanoic acid
CID 21293219
2-[[5-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]acetyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid
CID 22655007
2-[2-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]propanoylamino]butanedioic acid
CID 18487130
2-[[2-[[4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]acetyl]amino]pentanedioic acid
CID 18485681
(2S)-2-[[2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid
CID 11685916
2-[[5-amino-2-[[2-[2-[(2-aminoacetyl)amino]propanoylamino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid
CID 18454932
4-amino-2-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-4-oxobutanoic acid
CID 18221001
(4S)-4-amino-5-[[(2S)-5-amino-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-amino-4-carboxy-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid
CID 175819957

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid?
The IUPAC name of (2S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid (CID 71417636) is (2S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid.
What is the SMILES notation for (2S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid?
The canonical SMILES for (2S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid is C[C@H](NC(=O)CN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H](CO)C(=O)O.
What is the InChIKey of (2S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid?
The InChIKey is JIUNBXQOKHETMB-VLJOUNFMSA-N. The full InChI is InChI=1S/C22H37N9O12/c1-9(27-16(36)5-23)18(38)31-12(7-32)21(41)30-11(4-15(25)35)20(40)29-10(2-3-14(24)34)19(39)26-6-17(37)28-13(8-33)22(42)43/h9-13,32-33H,2-8,23H2,1H3,(H2,24,34)(H2,25,35)(H,26,39)(H,27,36)(H,28,37)(H,29,40)(H,30,41)(H,31,38)(H,42,43)/t9-,10-,11-,12-,13-/m0/s1.
What are the key properties of (2S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid?
(2S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid has a molecular weight of 619.59 g/mol, XLogP of -8.28, 20 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 71417636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).