(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(tert-butylamino)-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-oxopentanoic acid

C33H47N7O21 — CID 155043357

IUPAC(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(tert-butylamino)-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-oxopentanoic acid
SMILESCC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)(C)C
InChIInChI=1S/C33H47N7O21/c1-12(41)13(5-20(42)43)34-27(56)14(6-21(44)45)35-28(57)15(7-22(46)47)36-29(58)16(8-23(48)49)37-30(59)17(9-24(50)51)38-31(60)18(10-25(52)53)39-32(61)19(11-26(54)55)40-33(2,3)4/h13-19,40H,5-11H2,1-4H3,(H,34,56)(H,35,57)(H,36,58)(H,37,59)(H,38,60)(H,39,61)(H,42,43)(H,44,45)(H,46,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)/t13-,14-,15-,16-,17-,18-,19-/m0/s1
InChIKeyHVGXDHQLBAMEJF-LOVVWNRFSA-N
MW877.77 g/mol
LogP-5.44
Rot. Bonds28

About (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(tert-butylamino)-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-oxopentanoic acid

(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(tert-butylamino)-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-oxopentanoic acid (PubChem CID 155043357) has the molecular formula C33H47N7O21 and a molecular weight of 877.77 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(tert-butylamino)-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-oxopentanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(tert-butylamino)-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-oxopentanoic acid
PubChem CID155043357
Molecular FormulaC33H47N7O21
Molecular Weight877.77 g/mol
Exact Mass877.28
IUPAC Name(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(tert-butylamino)-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-oxopentanoic acid
SMILESCC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)(C)C
InChIInChI=1S/C33H47N7O21/c1-12(41)13(5-20(42)43)34-27(56)14(6-21(44)45)35-28(57)15(7-22(46)47)36-29(58)16(8-23(48)49)37-30(59)17(9-24(50)51)38-31(60)18(10-25(52)53)39-32(61)19(11-26(54)55)40-33(2,3)4/h13-19,40H,5-11H2,1-4H3,(H,34,56)(H,35,57)(H,36,58)(H,37,59)(H,38,60)(H,39,61)(H,42,43)(H,44,45)(H,46,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)/t13-,14-,15-,16-,17-,18-,19-/m0/s1
InChIKeyHVGXDHQLBAMEJF-LOVVWNRFSA-N
XLogP-5.44
TPSA464.80 Ų
H-Bond Donors14
H-Bond Acceptors15
Rotatable Bonds28
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500877.77
LogP ≤ 5-5.44
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1015

Analyze (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(tert-butylamino)-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-oxopentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-(tert-butylamino)-N-(2-oxooctan-3-yl)heptanamide
CID 134332061
3-(tert-butylamino)pentan-2-one
CID 123205051
(3S)-3-acetamido-4-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 134578735
2-[[3-carboxy-2-(methylamino)propanoyl]amino]-4-oxopentanoic acid;methane;4-(methylamino)-5-oxohexanoic acid;3-(methylamino)-4-oxopentanoic acid
CID 159142858
2-amino-N-[1-[[1-[[1-[[1-(2,5-dioxohexan-3-ylamino)-1,4-dioxopentan-3-yl]amino]-1,4-dioxopentan-3-yl]amino]-1,4-dioxopentan-2-yl]amino]-1,4-dioxopentan-3-yl]-4-oxopentanamide
CID 59828267
(3S)-3-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid
CID 134579845
(2S)-2-[[(3S)-3-acetamido-4-[[(1S)-1,2-dicarboxyethyl]amino]-4-oxobutanoyl]amino]butanedioic acid
CID 101180050
(3S)-3-[[(2S)-2-[(2-acetamido-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid
CID 155020656
(4S)-4-(tert-butylamino)-5-methoxy-5-oxopentanoic acid
CID 54041640
4-[[3-carboxy-1-[[3-carboxy-1-[[3-carboxy-1-[[3-carboxy-1-(1-carboxypropan-2-ylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxo-3-(propanoylamino)butanoic acid
CID 177200663
(4S)-4-(tert-butylamino)-5-methoxy-5-oxopentanoic acid;hydrochloride
CID 164588662
2-[[2-[[3-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-oxopentanoic acid
CID 59864038

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(tert-butylamino)-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-oxopentanoic acid?
The IUPAC name of (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(tert-butylamino)-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-oxopentanoic acid (CID 155043357) is (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(tert-butylamino)-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-oxopentanoic acid.
What is the SMILES notation for (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(tert-butylamino)-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-oxopentanoic acid?
The canonical SMILES for (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(tert-butylamino)-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-oxopentanoic acid is CC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)(C)C.
What is the InChIKey of (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(tert-butylamino)-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-oxopentanoic acid?
The InChIKey is HVGXDHQLBAMEJF-LOVVWNRFSA-N. The full InChI is InChI=1S/C33H47N7O21/c1-12(41)13(5-20(42)43)34-27(56)14(6-21(44)45)35-28(57)15(7-22(46)47)36-29(58)16(8-23(48)49)37-30(59)17(9-24(50)51)38-31(60)18(10-25(52)53)39-32(61)19(11-26(54)55)40-33(2,3)4/h13-19,40H,5-11H2,1-4H3,(H,34,56)(H,35,57)(H,36,58)(H,37,59)(H,38,60)(H,39,61)(H,42,43)(H,44,45)(H,46,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)/t13-,14-,15-,16-,17-,18-,19-/m0/s1.
What are the key properties of (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(tert-butylamino)-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-oxopentanoic acid?
(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(tert-butylamino)-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-oxopentanoic acid has a molecular weight of 877.77 g/mol, XLogP of -5.44, 28 rotatable bonds, 14 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(tert-butylamino)-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-oxopentanoic acid is sourced from PubChem (CID 155043357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).