(2R)-2-[[(2R)-2-[[(2S,3R)-2-[[(2R)-2-[[(2R)-4-amino-2-[[(2S)-4-amino-4-oxo-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]decanoic acid

C45H73N9O13 — CID 23584344

IUPAC(2R)-2-[[(2R)-2-[[(2S,3R)-2-[[(2R)-2-[[(2R)-4-amino-2-[[(2S)-4-amino-4-oxo-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]decanoic acid
SMILESCCCCCCCC[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)OCc1ccccc1)[C@@H](C)O)C(=O)O
InChIInChI=1S/C45H73N9O13/c1-8-9-10-11-12-16-19-30(44(64)65)49-39(59)31(20-25(2)3)53-43(63)37(28(7)55)54-42(62)32(21-26(4)5)51-41(61)34(23-36(47)57)52-40(60)33(22-35(46)56)50-38(58)27(6)48-45(66)67-24-29-17-14-13-15-18-29/h13-15,17-18,25-28,30-34,37,55H,8-12,16,19-24H2,1-7H3,(H2,46,56)(H2,47,57)(H,48,66)(H,49,59)(H,50,58)(H,51,61)(H,52,60)(H,53,63)(H,54,62)(H,64,65)/t27-,28+,30+,31+,32+,33-,34+,37-/m0/s1
InChIKeyZERUPPONANGKMM-SQMODPBMSA-N
MW948.13 g/mol
LogP0.27
Rot. Bonds32

About (2R)-2-[[(2R)-2-[[(2S,3R)-2-[[(2R)-2-[[(2R)-4-amino-2-[[(2S)-4-amino-4-oxo-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]decanoic acid

(2R)-2-[[(2R)-2-[[(2S,3R)-2-[[(2R)-2-[[(2R)-4-amino-2-[[(2S)-4-amino-4-oxo-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]decanoic acid (PubChem CID 23584344) has the molecular formula C45H73N9O13 and a molecular weight of 948.13 g/mol. Its IUPAC name is (2R)-2-[[(2R)-2-[[(2S,3R)-2-[[(2R)-2-[[(2R)-4-amino-2-[[(2S)-4-amino-4-oxo-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]decanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(2R)-2-[[(2S,3R)-2-[[(2R)-2-[[(2R)-4-amino-2-[[(2S)-4-amino-4-oxo-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]decanoic acid
PubChem CID23584344
Molecular FormulaC45H73N9O13
Molecular Weight948.13 g/mol
Exact Mass947.53
IUPAC Name(2R)-2-[[(2R)-2-[[(2S,3R)-2-[[(2R)-2-[[(2R)-4-amino-2-[[(2S)-4-amino-4-oxo-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]decanoic acid
SMILESCCCCCCCC[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)OCc1ccccc1)[C@@H](C)O)C(=O)O
InChIInChI=1S/C45H73N9O13/c1-8-9-10-11-12-16-19-30(44(64)65)49-39(59)31(20-25(2)3)53-43(63)37(28(7)55)54-42(62)32(21-26(4)5)51-41(61)34(23-36(47)57)52-40(60)33(22-35(46)56)50-38(58)27(6)48-45(66)67-24-29-17-14-13-15-18-29/h13-15,17-18,25-28,30-34,37,55H,8-12,16,19-24H2,1-7H3,(H2,46,56)(H2,47,57)(H,48,66)(H,49,59)(H,50,58)(H,51,61)(H,52,60)(H,53,63)(H,54,62)(H,64,65)/t27-,28+,30+,31+,32+,33-,34+,37-/m0/s1
InChIKeyZERUPPONANGKMM-SQMODPBMSA-N
XLogP0.27
TPSA356.64 Ų
H-Bond Donors11
H-Bond Acceptors12
Rotatable Bonds32
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500948.13
LogP ≤ 50.27
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (2R)-2-[[(2R)-2-[[(2S,3R)-2-[[(2R)-2-[[(2R)-4-amino-2-[[(2S)-4-amino-4-oxo-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]decanoic acid with MolForge

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Launch Full Analysis

Related Compounds

benzyl N-[(2S,3R)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-5-amino-1-hydrazinyl-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamate
CID 131713871
(2S)-6-amino-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid
CID 101374486
4-methyl-2-[2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoylamino]pentanoic acid
CID 70145371
benzyl N-[(2R)-4-amino-1-[[(2R)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 7224871
(2S)-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]pentanedioic acid
CID 102001257
2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]hexanoic acid;1-methylsulfonylethene
CID 67334740
(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]hexanoic acid
CID 10737503
benzyl (2S)-2-[[(2R,3S)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-methylpentanoate
CID 124524953
methyl (2R,3R)-3-hydroxy-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]butanoate
CID 134872317
(2S)-5-(diaminomethylideneamino)-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoic acid
CID 7077354
2-[[2-[[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid
CID 22703576
methyl (2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2S)-2-(phenylmethoxycarbonylamino)octanoyl]amino]butanoyl]amino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 145435547

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2R)-2-[[(2S,3R)-2-[[(2R)-2-[[(2R)-4-amino-2-[[(2S)-4-amino-4-oxo-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]decanoic acid?
The IUPAC name of (2R)-2-[[(2R)-2-[[(2S,3R)-2-[[(2R)-2-[[(2R)-4-amino-2-[[(2S)-4-amino-4-oxo-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]decanoic acid (CID 23584344) is (2R)-2-[[(2R)-2-[[(2S,3R)-2-[[(2R)-2-[[(2R)-4-amino-2-[[(2S)-4-amino-4-oxo-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]decanoic acid.
What is the SMILES notation for (2R)-2-[[(2R)-2-[[(2S,3R)-2-[[(2R)-2-[[(2R)-4-amino-2-[[(2S)-4-amino-4-oxo-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]decanoic acid?
The canonical SMILES for (2R)-2-[[(2R)-2-[[(2S,3R)-2-[[(2R)-2-[[(2R)-4-amino-2-[[(2S)-4-amino-4-oxo-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]decanoic acid is CCCCCCCC[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)OCc1ccccc1)[C@@H](C)O)C(=O)O.
What is the InChIKey of (2R)-2-[[(2R)-2-[[(2S,3R)-2-[[(2R)-2-[[(2R)-4-amino-2-[[(2S)-4-amino-4-oxo-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]decanoic acid?
The InChIKey is ZERUPPONANGKMM-SQMODPBMSA-N. The full InChI is InChI=1S/C45H73N9O13/c1-8-9-10-11-12-16-19-30(44(64)65)49-39(59)31(20-25(2)3)53-43(63)37(28(7)55)54-42(62)32(21-26(4)5)51-41(61)34(23-36(47)57)52-40(60)33(22-35(46)56)50-38(58)27(6)48-45(66)67-24-29-17-14-13-15-18-29/h13-15,17-18,25-28,30-34,37,55H,8-12,16,19-24H2,1-7H3,(H2,46,56)(H2,47,57)(H,48,66)(H,49,59)(H,50,58)(H,51,61)(H,52,60)(H,53,63)(H,54,62)(H,64,65)/t27-,28+,30+,31+,32+,33-,34+,37-/m0/s1.
What are the key properties of (2R)-2-[[(2R)-2-[[(2S,3R)-2-[[(2R)-2-[[(2R)-4-amino-2-[[(2S)-4-amino-4-oxo-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]decanoic acid?
(2R)-2-[[(2R)-2-[[(2S,3R)-2-[[(2R)-2-[[(2R)-4-amino-2-[[(2S)-4-amino-4-oxo-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]decanoic acid has a molecular weight of 948.13 g/mol, XLogP of 0.27, 32 rotatable bonds, 11 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2R)-2-[[(2S,3R)-2-[[(2R)-2-[[(2R)-4-amino-2-[[(2S)-4-amino-4-oxo-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]decanoic acid is sourced from PubChem (CID 23584344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).