2-[2-[2-[[(5S)-6-[2-[2-(carboxymethylcarbamoyloxy)ethoxy]ethylamino]-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-6-oxohexanoyl]amino]ethoxy]ethoxycarbonylamino]acetic acid

C27H40N6O15 — CID 59709142

IUPAC2-[2-[2-[[(5S)-6-[2-[2-(carboxymethylcarbamoyloxy)ethoxy]ethylamino]-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-6-oxohexanoyl]amino]ethoxy]ethoxycarbonylamino]acetic acid
SMILESO=C(O)CNC(=O)OCCOCCNC(=O)CCC[C@H](NC(=O)CCN1C(=O)C=CC1=O)C(=O)NCCOCCOC(=O)NCC(=O)O
InChIInChI=1S/C27H40N6O15/c34-19(28-7-10-45-12-14-47-26(43)30-16-23(38)39)3-1-2-18(32-20(35)6-9-33-21(36)4-5-22(33)37)25(42)29-8-11-46-13-15-48-27(44)31-17-24(40)41/h4-5,18H,1-3,6-17H2,(H,28,34)(H,29,42)(H,30,43)(H,31,44)(H,32,35)(H,38,39)(H,40,41)/t18-/m0/s1
InChIKeyQMFUIVFWYDZJJS-SFHVURJKSA-N
MW688.64 g/mol
LogP-3.16
Rot. Bonds25

About 2-[2-[2-[[(5S)-6-[2-[2-(carboxymethylcarbamoyloxy)ethoxy]ethylamino]-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-6-oxohexanoyl]amino]ethoxy]ethoxycarbonylamino]acetic acid

2-[2-[2-[[(5S)-6-[2-[2-(carboxymethylcarbamoyloxy)ethoxy]ethylamino]-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-6-oxohexanoyl]amino]ethoxy]ethoxycarbonylamino]acetic acid (PubChem CID 59709142) has the molecular formula C27H40N6O15 and a molecular weight of 688.64 g/mol. Its IUPAC name is 2-[2-[2-[[(5S)-6-[2-[2-(carboxymethylcarbamoyloxy)ethoxy]ethylamino]-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-6-oxohexanoyl]amino]ethoxy]ethoxycarbonylamino]acetic acid.

Molecular Properties

Compound Name2-[2-[2-[[(5S)-6-[2-[2-(carboxymethylcarbamoyloxy)ethoxy]ethylamino]-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-6-oxohexanoyl]amino]ethoxy]ethoxycarbonylamino]acetic acid
PubChem CID59709142
Molecular FormulaC27H40N6O15
Molecular Weight688.64 g/mol
Exact Mass688.26
IUPAC Name2-[2-[2-[[(5S)-6-[2-[2-(carboxymethylcarbamoyloxy)ethoxy]ethylamino]-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-6-oxohexanoyl]amino]ethoxy]ethoxycarbonylamino]acetic acid
SMILESO=C(O)CNC(=O)OCCOCCNC(=O)CCC[C@H](NC(=O)CCN1C(=O)C=CC1=O)C(=O)NCCOCCOC(=O)NCC(=O)O
InChIInChI=1S/C27H40N6O15/c34-19(28-7-10-45-12-14-47-26(43)30-16-23(38)39)3-1-2-18(32-20(35)6-9-33-21(36)4-5-22(33)37)25(42)29-8-11-46-13-15-48-27(44)31-17-24(40)41/h4-5,18H,1-3,6-17H2,(H,28,34)(H,29,42)(H,30,43)(H,31,44)(H,32,35)(H,38,39)(H,40,41)/t18-/m0/s1
InChIKeyQMFUIVFWYDZJJS-SFHVURJKSA-N
XLogP-3.16
TPSA294.40 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds25
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500688.64
LogP ≤ 5-3.16
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[[(5S)-6-[2-[2-(carboxymethylcarbamoyloxy)ethoxy]ethylamino]-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-6-oxohexanoyl]amino]ethoxy]ethoxycarbonylamino]acetic acid?
The IUPAC name of 2-[2-[2-[[(5S)-6-[2-[2-(carboxymethylcarbamoyloxy)ethoxy]ethylamino]-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-6-oxohexanoyl]amino]ethoxy]ethoxycarbonylamino]acetic acid (CID 59709142) is 2-[2-[2-[[(5S)-6-[2-[2-(carboxymethylcarbamoyloxy)ethoxy]ethylamino]-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-6-oxohexanoyl]amino]ethoxy]ethoxycarbonylamino]acetic acid.
What is the SMILES notation for 2-[2-[2-[[(5S)-6-[2-[2-(carboxymethylcarbamoyloxy)ethoxy]ethylamino]-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-6-oxohexanoyl]amino]ethoxy]ethoxycarbonylamino]acetic acid?
The canonical SMILES for 2-[2-[2-[[(5S)-6-[2-[2-(carboxymethylcarbamoyloxy)ethoxy]ethylamino]-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-6-oxohexanoyl]amino]ethoxy]ethoxycarbonylamino]acetic acid is O=C(O)CNC(=O)OCCOCCNC(=O)CCC[C@H](NC(=O)CCN1C(=O)C=CC1=O)C(=O)NCCOCCOC(=O)NCC(=O)O.
What is the InChIKey of 2-[2-[2-[[(5S)-6-[2-[2-(carboxymethylcarbamoyloxy)ethoxy]ethylamino]-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-6-oxohexanoyl]amino]ethoxy]ethoxycarbonylamino]acetic acid?
The InChIKey is QMFUIVFWYDZJJS-SFHVURJKSA-N. The full InChI is InChI=1S/C27H40N6O15/c34-19(28-7-10-45-12-14-47-26(43)30-16-23(38)39)3-1-2-18(32-20(35)6-9-33-21(36)4-5-22(33)37)25(42)29-8-11-46-13-15-48-27(44)31-17-24(40)41/h4-5,18H,1-3,6-17H2,(H,28,34)(H,29,42)(H,30,43)(H,31,44)(H,32,35)(H,38,39)(H,40,41)/t18-/m0/s1.
What are the key properties of 2-[2-[2-[[(5S)-6-[2-[2-(carboxymethylcarbamoyloxy)ethoxy]ethylamino]-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-6-oxohexanoyl]amino]ethoxy]ethoxycarbonylamino]acetic acid?
2-[2-[2-[[(5S)-6-[2-[2-(carboxymethylcarbamoyloxy)ethoxy]ethylamino]-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-6-oxohexanoyl]amino]ethoxy]ethoxycarbonylamino]acetic acid has a molecular weight of 688.64 g/mol, XLogP of -3.16, 25 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[[(5S)-6-[2-[2-(carboxymethylcarbamoyloxy)ethoxy]ethylamino]-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-6-oxohexanoyl]amino]ethoxy]ethoxycarbonylamino]acetic acid is sourced from PubChem (CID 59709142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).