(5S)-5-[[(2S)-1-[4-(2-aminoethylcarbamoyloxymethyl)anilino]-1-oxopropan-2-yl]carbamoyl]-1-(2,5-dioxopyrrol-1-yl)-6-methyl-3-oxoheptane-2-sulfonic acid

C26H35N5O10S — CID 161200256

IUPAC(5S)-5-[[(2S)-1-[4-(2-aminoethylcarbamoyloxymethyl)anilino]-1-oxopropan-2-yl]carbamoyl]-1-(2,5-dioxopyrrol-1-yl)-6-methyl-3-oxoheptane-2-sulfonic acid
SMILESCC(C)C(CC(=O)C(CN1C(=O)C=CC1=O)S(=O)(=O)O)C(=O)N[C@@H](C)C(=O)Nc1ccc(COC(=O)NCCN)cc1
InChIInChI=1S/C26H35N5O10S/c1-15(2)19(12-20(32)21(42(38,39)40)13-31-22(33)8-9-23(31)34)25(36)29-16(3)24(35)30-18-6-4-17(5-7-18)14-41-26(37)28-11-10-27/h4-9,15-16,19,21H,10-14,27H2,1-3H3,(H,28,37)(H,29,36)(H,30,35)(H,38,39,40)/t16-,19?,21?/m0/s1
InChIKeyUUWNMERIMUBBSJ-YQHFOJDRSA-N
MW609.66 g/mol
LogP-0.27
Rot. Bonds15

About (5S)-5-[[(2S)-1-[4-(2-aminoethylcarbamoyloxymethyl)anilino]-1-oxopropan-2-yl]carbamoyl]-1-(2,5-dioxopyrrol-1-yl)-6-methyl-3-oxoheptane-2-sulfonic acid

(5S)-5-[[(2S)-1-[4-(2-aminoethylcarbamoyloxymethyl)anilino]-1-oxopropan-2-yl]carbamoyl]-1-(2,5-dioxopyrrol-1-yl)-6-methyl-3-oxoheptane-2-sulfonic acid (PubChem CID 161200256) has the molecular formula C26H35N5O10S and a molecular weight of 609.66 g/mol. Its IUPAC name is (5S)-5-[[(2S)-1-[4-(2-aminoethylcarbamoyloxymethyl)anilino]-1-oxopropan-2-yl]carbamoyl]-1-(2,5-dioxopyrrol-1-yl)-6-methyl-3-oxoheptane-2-sulfonic acid.

Molecular Properties

Compound Name(5S)-5-[[(2S)-1-[4-(2-aminoethylcarbamoyloxymethyl)anilino]-1-oxopropan-2-yl]carbamoyl]-1-(2,5-dioxopyrrol-1-yl)-6-methyl-3-oxoheptane-2-sulfonic acid
PubChem CID161200256
Molecular FormulaC26H35N5O10S
Molecular Weight609.66 g/mol
Exact Mass609.21
IUPAC Name(5S)-5-[[(2S)-1-[4-(2-aminoethylcarbamoyloxymethyl)anilino]-1-oxopropan-2-yl]carbamoyl]-1-(2,5-dioxopyrrol-1-yl)-6-methyl-3-oxoheptane-2-sulfonic acid
SMILESCC(C)C(CC(=O)C(CN1C(=O)C=CC1=O)S(=O)(=O)O)C(=O)N[C@@H](C)C(=O)Nc1ccc(COC(=O)NCCN)cc1
InChIInChI=1S/C26H35N5O10S/c1-15(2)19(12-20(32)21(42(38,39)40)13-31-22(33)8-9-23(31)34)25(36)29-16(3)24(35)30-18-6-4-17(5-7-18)14-41-26(37)28-11-10-27/h4-9,15-16,19,21H,10-14,27H2,1-3H3,(H,28,37)(H,29,36)(H,30,35)(H,38,39,40)/t16-,19?,21?/m0/s1
InChIKeyUUWNMERIMUBBSJ-YQHFOJDRSA-N
XLogP-0.27
TPSA231.37 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.66
LogP ≤ 5-0.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[4-[[(2S)-2-[[(2S)-5-iodo-4-oxo-2-propan-2-ylpentanoyl]amino]propanoyl]amino]phenyl]methyl N-(2-aminoethyl)carbamate
CID 148521428
[4-[[(2S)-2-[[(2S)-6-[2-(5-iodo-4-oxopentoxy)ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]propanoyl]amino]phenyl]methyl N-(2-aminoethyl)carbamate
CID 147942510
prop-2-enyl N-[1-[[1-[[4-amino-1-[4-[6-(2,5-dioxopyrrol-1-yl)hexylcarbamoyloxymethyl]anilino]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 168747573
[4-[[(2S)-2-[[(2S)-6-[2-(2-azidoethoxy)ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]propanoyl]amino]phenyl]methyl N-(2-aminoethyl)carbamate
CID 157398042
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-(2-aminoethyl)carbamate
CID 90275566
[4-[[(2S)-2-[[(2S)-4-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]-4-oxo-2-propan-2-ylbutanoyl]amino]propanoyl]amino]phenyl]methyl 4,4-dimethylpentanoate
CID 158405138
(8R)-9-[[(2S)-1-[4-[[4-(2,2-dimethylpropoxy)-4-oxobutyl]carbamoyloxymethyl]anilino]-1-oxopropan-2-yl]amino]-8-methyl-2,6,9-trioxononane-3-sulfonic acid
CID 160734911
tert-butyl N-[2-[[[4-[[(2S)-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoyl]amino]propanoyl]amino]phenyl]methoxycarbonylamino]carbamoylamino]ethyl]carbamate
CID 171818350
3-[2-(2-aminopropanoylamino)propanoylamino]-4-[4-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxymethyl]anilino]-4-oxobutanoic acid
CID 168747554
3-[[1-[[(2S)-1-[4-(2,2-dimethylpropanoyloxymethyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-oxopropane-1-sulfonic acid
CID 138640884
[4-[[(2S)-5-amino-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylimino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[3-[(2-methylpropan-2-yl)oxy]propyl]carbamate
CID 145175184
[4-[[(2S)-2-[[(2S)-2-[[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl propanoate
CID 155582339

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[[(2S)-1-[4-(2-aminoethylcarbamoyloxymethyl)anilino]-1-oxopropan-2-yl]carbamoyl]-1-(2,5-dioxopyrrol-1-yl)-6-methyl-3-oxoheptane-2-sulfonic acid?
The IUPAC name of (5S)-5-[[(2S)-1-[4-(2-aminoethylcarbamoyloxymethyl)anilino]-1-oxopropan-2-yl]carbamoyl]-1-(2,5-dioxopyrrol-1-yl)-6-methyl-3-oxoheptane-2-sulfonic acid (CID 161200256) is (5S)-5-[[(2S)-1-[4-(2-aminoethylcarbamoyloxymethyl)anilino]-1-oxopropan-2-yl]carbamoyl]-1-(2,5-dioxopyrrol-1-yl)-6-methyl-3-oxoheptane-2-sulfonic acid.
What is the SMILES notation for (5S)-5-[[(2S)-1-[4-(2-aminoethylcarbamoyloxymethyl)anilino]-1-oxopropan-2-yl]carbamoyl]-1-(2,5-dioxopyrrol-1-yl)-6-methyl-3-oxoheptane-2-sulfonic acid?
The canonical SMILES for (5S)-5-[[(2S)-1-[4-(2-aminoethylcarbamoyloxymethyl)anilino]-1-oxopropan-2-yl]carbamoyl]-1-(2,5-dioxopyrrol-1-yl)-6-methyl-3-oxoheptane-2-sulfonic acid is CC(C)C(CC(=O)C(CN1C(=O)C=CC1=O)S(=O)(=O)O)C(=O)N[C@@H](C)C(=O)Nc1ccc(COC(=O)NCCN)cc1.
What is the InChIKey of (5S)-5-[[(2S)-1-[4-(2-aminoethylcarbamoyloxymethyl)anilino]-1-oxopropan-2-yl]carbamoyl]-1-(2,5-dioxopyrrol-1-yl)-6-methyl-3-oxoheptane-2-sulfonic acid?
The InChIKey is UUWNMERIMUBBSJ-YQHFOJDRSA-N. The full InChI is InChI=1S/C26H35N5O10S/c1-15(2)19(12-20(32)21(42(38,39)40)13-31-22(33)8-9-23(31)34)25(36)29-16(3)24(35)30-18-6-4-17(5-7-18)14-41-26(37)28-11-10-27/h4-9,15-16,19,21H,10-14,27H2,1-3H3,(H,28,37)(H,29,36)(H,30,35)(H,38,39,40)/t16-,19?,21?/m0/s1.
What are the key properties of (5S)-5-[[(2S)-1-[4-(2-aminoethylcarbamoyloxymethyl)anilino]-1-oxopropan-2-yl]carbamoyl]-1-(2,5-dioxopyrrol-1-yl)-6-methyl-3-oxoheptane-2-sulfonic acid?
(5S)-5-[[(2S)-1-[4-(2-aminoethylcarbamoyloxymethyl)anilino]-1-oxopropan-2-yl]carbamoyl]-1-(2,5-dioxopyrrol-1-yl)-6-methyl-3-oxoheptane-2-sulfonic acid has a molecular weight of 609.66 g/mol, XLogP of -0.27, 15 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[[(2S)-1-[4-(2-aminoethylcarbamoyloxymethyl)anilino]-1-oxopropan-2-yl]carbamoyl]-1-(2,5-dioxopyrrol-1-yl)-6-methyl-3-oxoheptane-2-sulfonic acid is sourced from PubChem (CID 161200256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).