(2S)-2-[[2-[[3-[2-[5-[[4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-2-oxoethoxy]benzoyl]amino]acetyl]amino]-3-[4-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethoxy]phenyl]propanoic acid

C53H74N10O18 — CID 154642435

IUPAC(2S)-2-[[2-[[3-[2-[5-[[4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-2-oxoethoxy]benzoyl]amino]acetyl]amino]-3-[4-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethoxy]phenyl]propanoic acid
SMILESCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)COc1cccc(C(=O)NCC(=O)N[C@@H](Cc2ccc(OCC(=O)NCCN3C(=O)C=CC3=O)cc2)C(=O)O)c1
InChIInChI=1S/C53H74N10O18/c1-37(64)61(77)28-8-2-5-24-54-43(65)18-20-50(72)62(78)29-9-3-6-25-55-44(66)19-21-51(73)63(79)30-10-4-7-26-56-46(68)36-81-41-13-11-12-39(33-41)52(74)58-34-45(67)59-42(53(75)76)32-38-14-16-40(17-15-38)80-35-47(69)57-27-31-60-48(70)22-23-49(60)71/h11-17,22-23,33,42,77-79H,2-10,18-21,24-32,34-36H2,1H3,(H,54,65)(H,55,66)(H,56,68)(H,57,69)(H,58,74)(H,59,67)(H,75,76)/t42-/m0/s1
InChIKeyGEKOMARNTFPNGU-WBCKFURZSA-N
MW1139.23 g/mol
LogP0.12
Rot. Bonds40

About (2S)-2-[[2-[[3-[2-[5-[[4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-2-oxoethoxy]benzoyl]amino]acetyl]amino]-3-[4-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethoxy]phenyl]propanoic acid

(2S)-2-[[2-[[3-[2-[5-[[4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-2-oxoethoxy]benzoyl]amino]acetyl]amino]-3-[4-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethoxy]phenyl]propanoic acid (PubChem CID 154642435) has the molecular formula C53H74N10O18 and a molecular weight of 1139.23 g/mol. Its IUPAC name is (2S)-2-[[2-[[3-[2-[5-[[4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-2-oxoethoxy]benzoyl]amino]acetyl]amino]-3-[4-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[[3-[2-[5-[[4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-2-oxoethoxy]benzoyl]amino]acetyl]amino]-3-[4-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethoxy]phenyl]propanoic acid
PubChem CID154642435
Molecular FormulaC53H74N10O18
Molecular Weight1139.23 g/mol
Exact Mass1138.52
IUPAC Name(2S)-2-[[2-[[3-[2-[5-[[4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-2-oxoethoxy]benzoyl]amino]acetyl]amino]-3-[4-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethoxy]phenyl]propanoic acid
SMILESCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)COc1cccc(C(=O)NCC(=O)N[C@@H](Cc2ccc(OCC(=O)NCCN3C(=O)C=CC3=O)cc2)C(=O)O)c1
InChIInChI=1S/C53H74N10O18/c1-37(64)61(77)28-8-2-5-24-54-43(65)18-20-50(72)62(78)29-9-3-6-25-55-44(66)19-21-51(73)63(79)30-10-4-7-26-56-46(68)36-81-41-13-11-12-39(33-41)52(74)58-34-45(67)59-42(53(75)76)32-38-14-16-40(17-15-38)80-35-47(69)57-27-31-60-48(70)22-23-49(60)71/h11-17,22-23,33,42,77-79H,2-10,18-21,24-32,34-36H2,1H3,(H,54,65)(H,55,66)(H,56,68)(H,57,69)(H,58,74)(H,59,67)(H,75,76)/t42-/m0/s1
InChIKeyGEKOMARNTFPNGU-WBCKFURZSA-N
XLogP0.12
TPSA389.36 Ų
H-Bond Donors10
H-Bond Acceptors17
Rotatable Bonds40
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001139.23
LogP ≤ 50.12
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (2S)-2-[[2-[[3-[2-[5-[[4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-2-oxoethoxy]benzoyl]amino]acetyl]amino]-3-[4-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethoxy]phenyl]propanoic acid with MolForge

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Related Compounds

(2S)-2-[[2-[[3-[2-[2-[2-[3-[5-[[4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]benzoyl]amino]acetyl]amino]-6-(2,5-dioxopyrrol-1-yl)hexanoic acid
CID 154642469
tert-butyl (2S)-2-[[2-[[3-[2-[5-[[4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-2-oxoethoxy]benzoyl]amino]acetyl]amino]-3-[4-(2-ethoxy-2-oxoethoxy)phenyl]propanoate
CID 154642441
(2S)-2-[[2-[[3-[[[2-[2-[2-[2-[[2-[2-[[2-[bis[[2-[ethyl(methyl)amino]acetyl]oxy]methoxy]-2-oxoethyl]-ethylamino]ethyl-ethylamino]acetyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]methyl]benzoyl]amino]acetyl]amino]-3-[4-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethoxy]phenyl]propanoic acid
CID 167006051
2-[[5-[[4-[[[2-[5-[[10-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]-4-oxodecanoyl]-hydroxyamino]pentylamino]-3,4-dioxocyclobuten-1-yl]amino]methyl]benzoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 167586709
(2S)-6-(2,5-dioxopyrrol-1-yl)-2-[[2-[(3-(131I)iodobenzoyl)amino]acetyl]amino]hexanoic acid
CID 10720684
4-[[2-[[2-[[(2R)-2-[[2-[[2-(4-methylphenoxy)acetyl]amino]acetyl]amino]-3-(4-phenylphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]butanoic acid
CID 143947163
(2S)-2-amino-6-[[(2S)-2-[[2-[4-[(2S)-2-carboxy-2-[[2-[(6-fluoropyridine-3-carbonyl)amino]acetyl]amino]ethyl]phenoxy]acetyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
CID 130196006
N-(8-oxononyl)-2-phenoxyacetamide
CID 157092159
(2R)-2-[(2-phenoxyacetyl)amino]-3-phenylpropanoic acid
CID 699216
N'-[5-[[4-[5-acetamidopentyl(hydroxy)amino]-4-oxobutanoyl]amino]pentyl]-N-[5-[acetyl(hydroxy)amino]pentyl]-N'-hydroxybutanediamide
CID 10008761
(2S)-2-[N-[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]-4-[3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]anilino]butanedioic acid
CID 142766938
(2S)-2-[N-[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]-4-[3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]anilino]butanedioic acid
CID 142766939

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[3-[2-[5-[[4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-2-oxoethoxy]benzoyl]amino]acetyl]amino]-3-[4-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethoxy]phenyl]propanoic acid?
The IUPAC name of (2S)-2-[[2-[[3-[2-[5-[[4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-2-oxoethoxy]benzoyl]amino]acetyl]amino]-3-[4-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethoxy]phenyl]propanoic acid (CID 154642435) is (2S)-2-[[2-[[3-[2-[5-[[4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-2-oxoethoxy]benzoyl]amino]acetyl]amino]-3-[4-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethoxy]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[[2-[[3-[2-[5-[[4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-2-oxoethoxy]benzoyl]amino]acetyl]amino]-3-[4-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethoxy]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[[2-[[3-[2-[5-[[4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-2-oxoethoxy]benzoyl]amino]acetyl]amino]-3-[4-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethoxy]phenyl]propanoic acid is CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)COc1cccc(C(=O)NCC(=O)N[C@@H](Cc2ccc(OCC(=O)NCCN3C(=O)C=CC3=O)cc2)C(=O)O)c1.
What is the InChIKey of (2S)-2-[[2-[[3-[2-[5-[[4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-2-oxoethoxy]benzoyl]amino]acetyl]amino]-3-[4-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethoxy]phenyl]propanoic acid?
The InChIKey is GEKOMARNTFPNGU-WBCKFURZSA-N. The full InChI is InChI=1S/C53H74N10O18/c1-37(64)61(77)28-8-2-5-24-54-43(65)18-20-50(72)62(78)29-9-3-6-25-55-44(66)19-21-51(73)63(79)30-10-4-7-26-56-46(68)36-81-41-13-11-12-39(33-41)52(74)58-34-45(67)59-42(53(75)76)32-38-14-16-40(17-15-38)80-35-47(69)57-27-31-60-48(70)22-23-49(60)71/h11-17,22-23,33,42,77-79H,2-10,18-21,24-32,34-36H2,1H3,(H,54,65)(H,55,66)(H,56,68)(H,57,69)(H,58,74)(H,59,67)(H,75,76)/t42-/m0/s1.
What are the key properties of (2S)-2-[[2-[[3-[2-[5-[[4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-2-oxoethoxy]benzoyl]amino]acetyl]amino]-3-[4-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethoxy]phenyl]propanoic acid?
(2S)-2-[[2-[[3-[2-[5-[[4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-2-oxoethoxy]benzoyl]amino]acetyl]amino]-3-[4-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethoxy]phenyl]propanoic acid has a molecular weight of 1139.23 g/mol, XLogP of 0.12, 40 rotatable bonds, 10 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[[3-[2-[5-[[4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-2-oxoethoxy]benzoyl]amino]acetyl]amino]-3-[4-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethoxy]phenyl]propanoic acid is sourced from PubChem (CID 154642435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).