(4S)-4-acetamido-5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(3S)-1,2-dioxo-1-[(2-oxo-2-prop-2-enoxyethyl)amino]hex-5-yn-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

C38H55N7O14 — CID 10234527

IUPAC(4S)-4-acetamido-5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(3S)-1,2-dioxo-1-[(2-oxo-2-prop-2-enoxyethyl)amino]hex-5-yn-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
SMILESC#CC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(C)=O)C(C)C)C(C)C)C(=O)C(=O)NCC(=O)OCC=C
InChIInChI=1S/C38H55N7O14/c1-8-11-23(32(52)37(57)39-19-29(51)59-18-9-2)41-35(55)26-12-10-17-45(26)38(58)31(21(5)6)44-36(56)30(20(3)4)43-34(54)25(14-16-28(49)50)42-33(53)24(40-22(7)46)13-15-27(47)48/h1,9,20-21,23-26,30-31H,2,10-19H2,3-7H3,(H,39,57)(H,40,46)(H,41,55)(H,42,53)(H,43,54)(H,44,56)(H,47,48)(H,49,50)/t23-,24-,25-,26-,30-,31-/m0/s1
InChIKeyGSPVEJYONLBLMA-PXQNEPCRSA-N
MW833.89 g/mol
LogP-2.10
Rot. Bonds25

About (4S)-4-acetamido-5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(3S)-1,2-dioxo-1-[(2-oxo-2-prop-2-enoxyethyl)amino]hex-5-yn-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

(4S)-4-acetamido-5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(3S)-1,2-dioxo-1-[(2-oxo-2-prop-2-enoxyethyl)amino]hex-5-yn-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 10234527) has the molecular formula C38H55N7O14 and a molecular weight of 833.89 g/mol. Its IUPAC name is (4S)-4-acetamido-5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(3S)-1,2-dioxo-1-[(2-oxo-2-prop-2-enoxyethyl)amino]hex-5-yn-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-4-acetamido-5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(3S)-1,2-dioxo-1-[(2-oxo-2-prop-2-enoxyethyl)amino]hex-5-yn-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
PubChem CID10234527
Molecular FormulaC38H55N7O14
Molecular Weight833.89 g/mol
Exact Mass833.38
IUPAC Name(4S)-4-acetamido-5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(3S)-1,2-dioxo-1-[(2-oxo-2-prop-2-enoxyethyl)amino]hex-5-yn-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
SMILESC#CC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(C)=O)C(C)C)C(C)C)C(=O)C(=O)NCC(=O)OCC=C
InChIInChI=1S/C38H55N7O14/c1-8-11-23(32(52)37(57)39-19-29(51)59-18-9-2)41-35(55)26-12-10-17-45(26)38(58)31(21(5)6)44-36(56)30(20(3)4)43-34(54)25(14-16-28(49)50)42-33(53)24(40-22(7)46)13-15-27(47)48/h1,9,20-21,23-26,30-31H,2,10-19H2,3-7H3,(H,39,57)(H,40,46)(H,41,55)(H,42,53)(H,43,54)(H,44,56)(H,47,48)(H,49,50)/t23-,24-,25-,26-,30-,31-/m0/s1
InChIKeyGSPVEJYONLBLMA-PXQNEPCRSA-N
XLogP-2.10
TPSA312.88 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds25
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500833.89
LogP ≤ 5-2.10
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (4S)-4-acetamido-5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(3S)-1,2-dioxo-1-[(2-oxo-2-prop-2-enoxyethyl)amino]hex-5-yn-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-acetamido-5-[[1-[[1-[[1-[2-[[1,2-dioxo-1-[(2-oxo-2-prop-2-enoxyethyl)amino]hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoate
CID 23521168
tert-butyl 4-acetamido-5-[[1-[[1-[[1-[2-[[1,2-dioxo-1-[(2-oxo-2-prop-2-ynoxyethyl)amino]hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoate
CID 23521175
(4S)-4-acetamido-5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(3S)-1,2-dioxo-1-[[2-oxo-2-(prop-2-ynylamino)ethyl]amino]hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 10212917
(4S)-4-acetamido-5-[[(2R)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(3S)-1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 10212759
(4S)-4-acetamido-5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(3S)-1,2-dioxo-1-(propan-2-ylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 10147226
4-acetamido-5-[[4-carboxy-1-[[1-[[1-[2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 23520995
(4S)-4-acetamido-5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[1-[(3-ethoxy-3-oxopropyl)amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 59992827
4-acetamido-5-[[4-carboxy-1-[[1-[[1-[2-[[1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 23521037
prop-2-enyl 2-[[3-[[(2S)-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetate
CID 58605992
3-[[1-[2-[[2-[[2-[(2-acetamido-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoic acid
CID 23520954
tert-butyl 4-acetamido-5-[[1-[[(2S)-1-[[1-[(2S,4R)-2-[[1,2-dioxo-1-[(2-oxo-2-prop-2-enoxyethyl)amino]hexan-3-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoate
CID 59992849
4-acetamido-5-[[4-carboxy-1-[[1-[[1-[2-[[1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methoxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 23521093

Frequently Asked Questions

What is the IUPAC name of (4S)-4-acetamido-5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(3S)-1,2-dioxo-1-[(2-oxo-2-prop-2-enoxyethyl)amino]hex-5-yn-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of (4S)-4-acetamido-5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(3S)-1,2-dioxo-1-[(2-oxo-2-prop-2-enoxyethyl)amino]hex-5-yn-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (CID 10234527) is (4S)-4-acetamido-5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(3S)-1,2-dioxo-1-[(2-oxo-2-prop-2-enoxyethyl)amino]hex-5-yn-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-4-acetamido-5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(3S)-1,2-dioxo-1-[(2-oxo-2-prop-2-enoxyethyl)amino]hex-5-yn-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-4-acetamido-5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(3S)-1,2-dioxo-1-[(2-oxo-2-prop-2-enoxyethyl)amino]hex-5-yn-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is C#CC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(C)=O)C(C)C)C(C)C)C(=O)C(=O)NCC(=O)OCC=C.
What is the InChIKey of (4S)-4-acetamido-5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(3S)-1,2-dioxo-1-[(2-oxo-2-prop-2-enoxyethyl)amino]hex-5-yn-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is GSPVEJYONLBLMA-PXQNEPCRSA-N. The full InChI is InChI=1S/C38H55N7O14/c1-8-11-23(32(52)37(57)39-19-29(51)59-18-9-2)41-35(55)26-12-10-17-45(26)38(58)31(21(5)6)44-36(56)30(20(3)4)43-34(54)25(14-16-28(49)50)42-33(53)24(40-22(7)46)13-15-27(47)48/h1,9,20-21,23-26,30-31H,2,10-19H2,3-7H3,(H,39,57)(H,40,46)(H,41,55)(H,42,53)(H,43,54)(H,44,56)(H,47,48)(H,49,50)/t23-,24-,25-,26-,30-,31-/m0/s1.
What are the key properties of (4S)-4-acetamido-5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(3S)-1,2-dioxo-1-[(2-oxo-2-prop-2-enoxyethyl)amino]hex-5-yn-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?
(4S)-4-acetamido-5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(3S)-1,2-dioxo-1-[(2-oxo-2-prop-2-enoxyethyl)amino]hex-5-yn-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 833.89 g/mol, XLogP of -2.10, 25 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-acetamido-5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(3S)-1,2-dioxo-1-[(2-oxo-2-prop-2-enoxyethyl)amino]hex-5-yn-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 10234527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).