(2S)-2-amino-5-oxo-5-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[[4-[(2-oxoethylamino)methyl]phenyl]methylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]pentanoic acid

C27H43N5O10 — CID 142518794

IUPAC(2S)-2-amino-5-oxo-5-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[[4-[(2-oxoethylamino)methyl]phenyl]methylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]pentanoic acid
SMILESN[C@@H](CCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NCc1ccc(CNCC=O)cc1)C(=O)O
InChIInChI=1S/C27H43N5O10/c28-23(27(37)38)5-6-24(34)30-8-11-39-13-15-41-19-25(35)31-9-12-40-14-16-42-20-26(36)32-18-22-3-1-21(2-4-22)17-29-7-10-33/h1-4,10,23,29H,5-9,11-20,28H2,(H,30,34)(H,31,35)(H,32,36)(H,37,38)/t23-/m0/s1
InChIKeyKRFOAKUFUFGCDM-QHCPKHFHSA-N
MW597.67 g/mol
LogP-1.92
Rot. Bonds26

About (2S)-2-amino-5-oxo-5-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[[4-[(2-oxoethylamino)methyl]phenyl]methylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]pentanoic acid

(2S)-2-amino-5-oxo-5-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[[4-[(2-oxoethylamino)methyl]phenyl]methylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]pentanoic acid (PubChem CID 142518794) has the molecular formula C27H43N5O10 and a molecular weight of 597.67 g/mol. Its IUPAC name is (2S)-2-amino-5-oxo-5-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[[4-[(2-oxoethylamino)methyl]phenyl]methylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-5-oxo-5-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[[4-[(2-oxoethylamino)methyl]phenyl]methylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]pentanoic acid
PubChem CID142518794
Molecular FormulaC27H43N5O10
Molecular Weight597.67 g/mol
Exact Mass597.30
IUPAC Name(2S)-2-amino-5-oxo-5-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[[4-[(2-oxoethylamino)methyl]phenyl]methylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]pentanoic acid
SMILESN[C@@H](CCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NCc1ccc(CNCC=O)cc1)C(=O)O
InChIInChI=1S/C27H43N5O10/c28-23(27(37)38)5-6-24(34)30-8-11-39-13-15-41-19-25(35)31-9-12-40-14-16-42-20-26(36)32-18-22-3-1-21(2-4-22)17-29-7-10-33/h1-4,10,23,29H,5-9,11-20,28H2,(H,30,34)(H,31,35)(H,32,36)(H,37,38)/t23-/m0/s1
InChIKeyKRFOAKUFUFGCDM-QHCPKHFHSA-N
XLogP-1.92
TPSA216.64 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds26
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500597.67
LogP ≤ 5-1.92
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

5-[2-[2-[2-[[4-[(2S)-2-amino-2-carboxyethyl]phenyl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-oxopentanoic acid
CID 177080599
(2S)-2-amino-5-oxo-5-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-(2-oxopropylamino)ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]pentanoic acid
CID 130250263
(2S)-2-amino-5-[2-[2-[2-[2-[2-[2-[[(2S)-4-amino-1,4-dioxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxopentanoic acid
CID 130250435
(2R)-2-[3-[2-[2-[2-[2-[2-[2-[(4-formylphenyl)methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxo-19-sulfononadecanoic acid
CID 158522686
(2S)-2-amino-5-[2-[2-[2-[2-[2-[2-[[(5S)-5-hydrazinyl-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxopentanoic acid
CID 142518789
(2S)-2-amino-8-[2-[2-[2-[2-(carboxymethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-5-oxooctanoic acid
CID 160531177
(2S)-2-amino-5-[2-[2-[2-[2-[2-[2-[[(5S)-5-(fluoroamino)-6-iodo-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxopentanoic acid
CID 137436451
2-amino-6-[[2-[2-[2-[[2-[2-[2-[[4-carboxy-4-(20-hydroxyhenicos-20-enoylamino)butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]hexanoic acid
CID 143864318
(2S)-6-[[2-[2-[2-[[2-[2-(2-acetamidoethoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-2-aminohexanoic acid
CID 134198402
18-[[(1S)-4-[[4-[2-[2-[2-[2-[2-[2-[[(1S)-4-[[(5S)-5-amino-5-carboxypentyl]amino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 145058888
(2S)-5-oxo-5-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[(2-oxoethylamino)methylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]-2-(16-sulfohexadecanoylamino)pentanoic acid
CID 137436461
12-[[(1S)-4-[2-[2-[2-[2-[2-[2-[2-[[2-[(2R)-2-amino-2-carboxyethyl]sulfanylacetyl]amino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-12-oxododecanoic acid
CID 130368723

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-oxo-5-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[[4-[(2-oxoethylamino)methyl]phenyl]methylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]pentanoic acid?
The IUPAC name of (2S)-2-amino-5-oxo-5-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[[4-[(2-oxoethylamino)methyl]phenyl]methylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]pentanoic acid (CID 142518794) is (2S)-2-amino-5-oxo-5-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[[4-[(2-oxoethylamino)methyl]phenyl]methylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]pentanoic acid.
What is the SMILES notation for (2S)-2-amino-5-oxo-5-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[[4-[(2-oxoethylamino)methyl]phenyl]methylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]pentanoic acid?
The canonical SMILES for (2S)-2-amino-5-oxo-5-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[[4-[(2-oxoethylamino)methyl]phenyl]methylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]pentanoic acid is N[C@@H](CCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NCc1ccc(CNCC=O)cc1)C(=O)O.
What is the InChIKey of (2S)-2-amino-5-oxo-5-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[[4-[(2-oxoethylamino)methyl]phenyl]methylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]pentanoic acid?
The InChIKey is KRFOAKUFUFGCDM-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H43N5O10/c28-23(27(37)38)5-6-24(34)30-8-11-39-13-15-41-19-25(35)31-9-12-40-14-16-42-20-26(36)32-18-22-3-1-21(2-4-22)17-29-7-10-33/h1-4,10,23,29H,5-9,11-20,28H2,(H,30,34)(H,31,35)(H,32,36)(H,37,38)/t23-/m0/s1.
What are the key properties of (2S)-2-amino-5-oxo-5-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[[4-[(2-oxoethylamino)methyl]phenyl]methylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]pentanoic acid?
(2S)-2-amino-5-oxo-5-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[[4-[(2-oxoethylamino)methyl]phenyl]methylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]pentanoic acid has a molecular weight of 597.67 g/mol, XLogP of -1.92, 26 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-oxo-5-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[[4-[(2-oxoethylamino)methyl]phenyl]methylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]pentanoic acid is sourced from PubChem (CID 142518794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).