(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

C53H83N9O19 — CID 154642469

IUPAC(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
SMILESCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCOCCOCCOCCOc1cccc(C(=O)NCC(=O)N[C@@H](CCCCN2C(=O)C=CC2=O)C(=O)O)c1
InChIInChI=1S/C53H83N9O19/c1-40(63)60(75)28-9-2-6-24-54-44(64)17-19-50(70)61(76)29-10-3-7-25-55-45(65)18-20-51(71)62(77)30-11-4-8-26-56-46(66)23-31-78-32-33-79-34-35-80-36-37-81-42-15-13-14-41(38-42)52(72)57-39-47(67)58-43(53(73)74)16-5-12-27-59-48(68)21-22-49(59)69/h13-15,21-22,38,43,75-77H,2-12,16-20,23-37,39H2,1H3,(H,54,64)(H,55,65)(H,56,66)(H,57,72)(H,58,67)(H,73,74)/t43-/m0/s1
InChIKeyOWQNLAUOYMADJW-QLKFWGTOSA-N
MW1150.29 g/mol
LogP0.99
Rot. Bonds47

About (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

(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 (PubChem CID 154642469) has the molecular formula C53H83N9O19 and a molecular weight of 1150.29 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID154642469
Molecular FormulaC53H83N9O19
Molecular Weight1150.29 g/mol
Exact Mass1149.58
IUPAC Name(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
SMILESCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCOCCOCCOCCOc1cccc(C(=O)NCC(=O)N[C@@H](CCCCN2C(=O)C=CC2=O)C(=O)O)c1
InChIInChI=1S/C53H83N9O19/c1-40(63)60(75)28-9-2-6-24-54-44(64)17-19-50(70)61(76)29-10-3-7-25-55-45(65)18-20-51(71)62(77)30-11-4-8-26-56-46(66)23-31-78-32-33-79-34-35-80-36-37-81-42-15-13-14-41(38-42)52(72)57-39-47(67)58-43(53(73)74)16-5-12-27-59-48(68)21-22-49(59)69/h13-15,21-22,38,43,75-77H,2-12,16-20,23-37,39H2,1H3,(H,54,64)(H,55,65)(H,56,66)(H,57,72)(H,58,67)(H,73,74)/t43-/m0/s1
InChIKeyOWQNLAUOYMADJW-QLKFWGTOSA-N
XLogP0.99
TPSA378.72 Ų
H-Bond Donors9
H-Bond Acceptors18
Rotatable Bonds47
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001150.29
LogP ≤ 50.99
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1018

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-[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 with MolForge

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Related Compounds

(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
6-(2,5-dioxopyrrol-1-yl)-2-[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]hexanoic acid
CID 155286869
(2S)-6-(2,5-dioxopyrrol-1-yl)-2-[[2-[(3-(131I)iodobenzoyl)amino]acetyl]amino]hexanoic acid
CID 10720684
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)-6-(2,5-dioxopyrrol-1-yl)-2-[4-[(3-iodobenzoyl)amino]butanoylamino]hexanoic acid
CID 72713622
(2S)-2,6-bis[4-(2,5-dioxopyrrol-1-yl)butanoylamino]hexanoic acid
CID 149461686
(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-N-(4-methyl-3-oxopent-4-enyl)hexanamide
CID 171802079
(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
(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
2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-N-[2-oxo-2-[[1-oxo-1-(propan-2-ylamino)propan-2-yl]amino]ethyl]hexanamide
CID 171802235
(2S)-6-(2,5-dioxopyrrol-1-yl)-2-[[2-[[3-[[[2-[2-[2-[2-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]methyl]benzoyl]amino]acetyl]amino]hexanoic acid
CID 162690153
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCOCCOCCOCCOc1cccc(C(=O)NCC(=O)N[C@@H](CCCCN2C(=O)C=CC2=O)C(=O)O)c1.
What is the InChIKey of (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?
The InChIKey is OWQNLAUOYMADJW-QLKFWGTOSA-N. The full InChI is InChI=1S/C53H83N9O19/c1-40(63)60(75)28-9-2-6-24-54-44(64)17-19-50(70)61(76)29-10-3-7-25-55-45(65)18-20-51(71)62(77)30-11-4-8-26-56-46(66)23-31-78-32-33-79-34-35-80-36-37-81-42-15-13-14-41(38-42)52(72)57-39-47(67)58-43(53(73)74)16-5-12-27-59-48(68)21-22-49(59)69/h13-15,21-22,38,43,75-77H,2-12,16-20,23-37,39H2,1H3,(H,54,64)(H,55,65)(H,56,66)(H,57,72)(H,58,67)(H,73,74)/t43-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 1150.29 g/mol, XLogP of 0.99, 47 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 154642469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).