(2R)-2-acetamido-3-[1-[3-[3-[[2-[5-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2-(methylcarbamoyloxymethyl)phenoxy]acetyl]amino]propylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid

C39H58N10O14S — CID 138644447

IUPAC(2R)-2-acetamido-3-[1-[3-[3-[[2-[5-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2-(methylcarbamoyloxymethyl)phenoxy]acetyl]amino]propylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
SMILESCNC(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(C)=O)C(C)C)cc1OCC(=O)NCCCNC(=O)CCN1C(=O)CC(SC[C@H](NC(C)=O)C(=O)O)C1=O
InChIInChI=1S/C39H58N10O14S/c1-21(2)33(46-23(4)51)35(56)48-26(8-6-12-44-38(40)60)34(55)47-25-10-9-24(18-63-39(61)41-5)28(16-25)62-19-31(53)43-14-7-13-42-30(52)11-15-49-32(54)17-29(36(49)57)64-20-27(37(58)59)45-22(3)50/h9-10,16,21,26-27,29,33H,6-8,11-15,17-20H2,1-5H3,(H,41,61)(H,42,52)(H,43,53)(H,45,50)(H,46,51)(H,47,55)(H,48,56)(H,58,59)(H3,40,44,60)/t26-,27-,29?,33-/m0/s1
InChIKeyUATJIVANQKPLNM-TUSZQXKOSA-N
MW923.02 g/mol
LogP-1.58
Rot. Bonds27

About (2R)-2-acetamido-3-[1-[3-[3-[[2-[5-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2-(methylcarbamoyloxymethyl)phenoxy]acetyl]amino]propylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid

(2R)-2-acetamido-3-[1-[3-[3-[[2-[5-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2-(methylcarbamoyloxymethyl)phenoxy]acetyl]amino]propylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid (PubChem CID 138644447) has the molecular formula C39H58N10O14S and a molecular weight of 923.02 g/mol. Its IUPAC name is (2R)-2-acetamido-3-[1-[3-[3-[[2-[5-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2-(methylcarbamoyloxymethyl)phenoxy]acetyl]amino]propylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-acetamido-3-[1-[3-[3-[[2-[5-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2-(methylcarbamoyloxymethyl)phenoxy]acetyl]amino]propylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
PubChem CID138644447
Molecular FormulaC39H58N10O14S
Molecular Weight923.02 g/mol
Exact Mass922.39
IUPAC Name(2R)-2-acetamido-3-[1-[3-[3-[[2-[5-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2-(methylcarbamoyloxymethyl)phenoxy]acetyl]amino]propylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
SMILESCNC(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(C)=O)C(C)C)cc1OCC(=O)NCCCNC(=O)CCN1C(=O)CC(SC[C@H](NC(C)=O)C(=O)O)C1=O
InChIInChI=1S/C39H58N10O14S/c1-21(2)33(46-23(4)51)35(56)48-26(8-6-12-44-38(40)60)34(55)47-25-10-9-24(18-63-39(61)41-5)28(16-25)62-19-31(53)43-14-7-13-42-30(52)11-15-49-32(54)17-29(36(49)57)64-20-27(37(58)59)45-22(3)50/h9-10,16,21,26-27,29,33H,6-8,11-15,17-20H2,1-5H3,(H,41,61)(H,42,52)(H,43,53)(H,45,50)(H,46,51)(H,47,55)(H,48,56)(H,58,59)(H3,40,44,60)/t26-,27-,29?,33-/m0/s1
InChIKeyUATJIVANQKPLNM-TUSZQXKOSA-N
XLogP-1.58
TPSA351.96 Ų
H-Bond Donors10
H-Bond Acceptors14
Rotatable Bonds27
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500923.02
LogP ≤ 5-1.58
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (2R)-2-acetamido-3-[1-[3-[3-[[2-[5-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2-(methylcarbamoyloxymethyl)phenoxy]acetyl]amino]propylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-3-[1-[3-[3-[[2-[5-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2-(methylcarbamoyloxymethyl)phenoxy]acetyl]amino]propylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid?
The IUPAC name of (2R)-2-acetamido-3-[1-[3-[3-[[2-[5-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2-(methylcarbamoyloxymethyl)phenoxy]acetyl]amino]propylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid (CID 138644447) is (2R)-2-acetamido-3-[1-[3-[3-[[2-[5-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2-(methylcarbamoyloxymethyl)phenoxy]acetyl]amino]propylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-acetamido-3-[1-[3-[3-[[2-[5-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2-(methylcarbamoyloxymethyl)phenoxy]acetyl]amino]propylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-acetamido-3-[1-[3-[3-[[2-[5-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2-(methylcarbamoyloxymethyl)phenoxy]acetyl]amino]propylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid is CNC(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(C)=O)C(C)C)cc1OCC(=O)NCCCNC(=O)CCN1C(=O)CC(SC[C@H](NC(C)=O)C(=O)O)C1=O.
What is the InChIKey of (2R)-2-acetamido-3-[1-[3-[3-[[2-[5-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2-(methylcarbamoyloxymethyl)phenoxy]acetyl]amino]propylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid?
The InChIKey is UATJIVANQKPLNM-TUSZQXKOSA-N. The full InChI is InChI=1S/C39H58N10O14S/c1-21(2)33(46-23(4)51)35(56)48-26(8-6-12-44-38(40)60)34(55)47-25-10-9-24(18-63-39(61)41-5)28(16-25)62-19-31(53)43-14-7-13-42-30(52)11-15-49-32(54)17-29(36(49)57)64-20-27(37(58)59)45-22(3)50/h9-10,16,21,26-27,29,33H,6-8,11-15,17-20H2,1-5H3,(H,41,61)(H,42,52)(H,43,53)(H,45,50)(H,46,51)(H,47,55)(H,48,56)(H,58,59)(H3,40,44,60)/t26-,27-,29?,33-/m0/s1.
What are the key properties of (2R)-2-acetamido-3-[1-[3-[3-[[2-[5-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2-(methylcarbamoyloxymethyl)phenoxy]acetyl]amino]propylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid?
(2R)-2-acetamido-3-[1-[3-[3-[[2-[5-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2-(methylcarbamoyloxymethyl)phenoxy]acetyl]amino]propylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid has a molecular weight of 923.02 g/mol, XLogP of -1.58, 27 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamido-3-[1-[3-[3-[[2-[5-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2-(methylcarbamoyloxymethyl)phenoxy]acetyl]amino]propylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid is sourced from PubChem (CID 138644447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).