(2S)-2-[[(1S)-1-carboxy-5-[N-[2-[(6-fluoropyridine-3-carbonyl)amino]ethyl]anilino]-5-oxopentyl]carbamoylamino]pentanedioic acid

C26H30FN5O9 — CID 135121381

IUPAC(2S)-2-[[(1S)-1-carboxy-5-[N-[2-[(6-fluoropyridine-3-carbonyl)amino]ethyl]anilino]-5-oxopentyl]carbamoylamino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)N[C@@H](CCCC(=O)N(CCNC(=O)c1ccc(F)nc1)c1ccccc1)C(=O)O)C(=O)O
InChIInChI=1S/C26H30FN5O9/c27-20-11-9-16(15-29-20)23(36)28-13-14-32(17-5-2-1-3-6-17)21(33)8-4-7-18(24(37)38)30-26(41)31-19(25(39)40)10-12-22(34)35/h1-3,5-6,9,11,15,18-19H,4,7-8,10,12-14H2,(H,28,36)(H,34,35)(H,37,38)(H,39,40)(H2,30,31,41)/t18-,19-/m0/s1
InChIKeyAFDHXMJDHQVEHD-OALUTQOASA-N
MW575.55 g/mol
LogP1.22
Rot. Bonds16

About (2S)-2-[[(1S)-1-carboxy-5-[N-[2-[(6-fluoropyridine-3-carbonyl)amino]ethyl]anilino]-5-oxopentyl]carbamoylamino]pentanedioic acid

(2S)-2-[[(1S)-1-carboxy-5-[N-[2-[(6-fluoropyridine-3-carbonyl)amino]ethyl]anilino]-5-oxopentyl]carbamoylamino]pentanedioic acid (PubChem CID 135121381) has the molecular formula C26H30FN5O9 and a molecular weight of 575.55 g/mol. Its IUPAC name is (2S)-2-[[(1S)-1-carboxy-5-[N-[2-[(6-fluoropyridine-3-carbonyl)amino]ethyl]anilino]-5-oxopentyl]carbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(1S)-1-carboxy-5-[N-[2-[(6-fluoropyridine-3-carbonyl)amino]ethyl]anilino]-5-oxopentyl]carbamoylamino]pentanedioic acid
PubChem CID135121381
Molecular FormulaC26H30FN5O9
Molecular Weight575.55 g/mol
Exact Mass575.20
IUPAC Name(2S)-2-[[(1S)-1-carboxy-5-[N-[2-[(6-fluoropyridine-3-carbonyl)amino]ethyl]anilino]-5-oxopentyl]carbamoylamino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)N[C@@H](CCCC(=O)N(CCNC(=O)c1ccc(F)nc1)c1ccccc1)C(=O)O)C(=O)O
InChIInChI=1S/C26H30FN5O9/c27-20-11-9-16(15-29-20)23(36)28-13-14-32(17-5-2-1-3-6-17)21(33)8-4-7-18(24(37)38)30-26(41)31-19(25(39)40)10-12-22(34)35/h1-3,5-6,9,11,15,18-19H,4,7-8,10,12-14H2,(H,28,36)(H,34,35)(H,37,38)(H,39,40)(H2,30,31,41)/t18-,19-/m0/s1
InChIKeyAFDHXMJDHQVEHD-OALUTQOASA-N
XLogP1.22
TPSA215.33 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.55
LogP ≤ 51.22
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-1-carboxy-5-[N-[2-[(6-fluoropyridine-3-carbonyl)amino]ethyl]anilino]-5-oxopentyl]carbamoylamino]pentanedioic acid?
The IUPAC name of (2S)-2-[[(1S)-1-carboxy-5-[N-[2-[(6-fluoropyridine-3-carbonyl)amino]ethyl]anilino]-5-oxopentyl]carbamoylamino]pentanedioic acid (CID 135121381) is (2S)-2-[[(1S)-1-carboxy-5-[N-[2-[(6-fluoropyridine-3-carbonyl)amino]ethyl]anilino]-5-oxopentyl]carbamoylamino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[(1S)-1-carboxy-5-[N-[2-[(6-fluoropyridine-3-carbonyl)amino]ethyl]anilino]-5-oxopentyl]carbamoylamino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[(1S)-1-carboxy-5-[N-[2-[(6-fluoropyridine-3-carbonyl)amino]ethyl]anilino]-5-oxopentyl]carbamoylamino]pentanedioic acid is O=C(O)CC[C@H](NC(=O)N[C@@H](CCCC(=O)N(CCNC(=O)c1ccc(F)nc1)c1ccccc1)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(1S)-1-carboxy-5-[N-[2-[(6-fluoropyridine-3-carbonyl)amino]ethyl]anilino]-5-oxopentyl]carbamoylamino]pentanedioic acid?
The InChIKey is AFDHXMJDHQVEHD-OALUTQOASA-N. The full InChI is InChI=1S/C26H30FN5O9/c27-20-11-9-16(15-29-20)23(36)28-13-14-32(17-5-2-1-3-6-17)21(33)8-4-7-18(24(37)38)30-26(41)31-19(25(39)40)10-12-22(34)35/h1-3,5-6,9,11,15,18-19H,4,7-8,10,12-14H2,(H,28,36)(H,34,35)(H,37,38)(H,39,40)(H2,30,31,41)/t18-,19-/m0/s1.
What are the key properties of (2S)-2-[[(1S)-1-carboxy-5-[N-[2-[(6-fluoropyridine-3-carbonyl)amino]ethyl]anilino]-5-oxopentyl]carbamoylamino]pentanedioic acid?
(2S)-2-[[(1S)-1-carboxy-5-[N-[2-[(6-fluoropyridine-3-carbonyl)amino]ethyl]anilino]-5-oxopentyl]carbamoylamino]pentanedioic acid has a molecular weight of 575.55 g/mol, XLogP of 1.22, 16 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1S)-1-carboxy-5-[N-[2-[(6-fluoropyridine-3-carbonyl)amino]ethyl]anilino]-5-oxopentyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 135121381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).