(2S)-2-[[(1S)-1-carboxy-5-[[8-[[(5R)-5-carboxy-5-[[(2S)-2-[[(2S)-2-[(6-fluoropyridine-3-carbonyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentyl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid

C50H65FN8O14 — CID 177043146

IUPAC(2S)-2-[[(1S)-1-carboxy-5-[[8-[[(5R)-5-carboxy-5-[[(2S)-2-[[(2S)-2-[(6-fluoropyridine-3-carbonyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentyl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)CCCCCCC(=O)NCCCC[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(F)nc1)C(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C50H65FN8O14/c51-40-25-23-34(31-54-40)44(64)56-38(29-32-15-5-3-6-16-32)46(66)57-39(30-33-17-7-4-8-18-33)45(65)55-35(47(67)68)19-11-13-27-52-41(60)21-9-1-2-10-22-42(61)53-28-14-12-20-36(48(69)70)58-50(73)59-37(49(71)72)24-26-43(62)63/h3-8,15-18,23,25,31,35-39H,1-2,9-14,19-22,24,26-30H2,(H,52,60)(H,53,61)(H,55,65)(H,56,64)(H,57,66)(H,62,63)(H,67,68)(H,69,70)(H,71,72)(H2,58,59,73)/t35-,36+,37+,38+,39+/m1/s1
InChIKeyLHRILLCCGBMUAA-MEBUQTMISA-N
MW1021.11 g/mol
LogP2.84
Rot. Bonds35

About (2S)-2-[[(1S)-1-carboxy-5-[[8-[[(5R)-5-carboxy-5-[[(2S)-2-[[(2S)-2-[(6-fluoropyridine-3-carbonyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentyl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid

(2S)-2-[[(1S)-1-carboxy-5-[[8-[[(5R)-5-carboxy-5-[[(2S)-2-[[(2S)-2-[(6-fluoropyridine-3-carbonyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentyl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid (PubChem CID 177043146) has the molecular formula C50H65FN8O14 and a molecular weight of 1021.11 g/mol. Its IUPAC name is (2S)-2-[[(1S)-1-carboxy-5-[[8-[[(5R)-5-carboxy-5-[[(2S)-2-[[(2S)-2-[(6-fluoropyridine-3-carbonyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentyl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(1S)-1-carboxy-5-[[8-[[(5R)-5-carboxy-5-[[(2S)-2-[[(2S)-2-[(6-fluoropyridine-3-carbonyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentyl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
PubChem CID177043146
Molecular FormulaC50H65FN8O14
Molecular Weight1021.11 g/mol
Exact Mass1020.46
IUPAC Name(2S)-2-[[(1S)-1-carboxy-5-[[8-[[(5R)-5-carboxy-5-[[(2S)-2-[[(2S)-2-[(6-fluoropyridine-3-carbonyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentyl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)CCCCCCC(=O)NCCCC[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(F)nc1)C(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C50H65FN8O14/c51-40-25-23-34(31-54-40)44(64)56-38(29-32-15-5-3-6-16-32)46(66)57-39(30-33-17-7-4-8-18-33)45(65)55-35(47(67)68)19-11-13-27-52-41(60)21-9-1-2-10-22-42(61)53-28-14-12-20-36(48(69)70)58-50(73)59-37(49(71)72)24-26-43(62)63/h3-8,15-18,23,25,31,35-39H,1-2,9-14,19-22,24,26-30H2,(H,52,60)(H,53,61)(H,55,65)(H,56,64)(H,57,66)(H,62,63)(H,67,68)(H,69,70)(H,71,72)(H2,58,59,73)/t35-,36+,37+,38+,39+/m1/s1
InChIKeyLHRILLCCGBMUAA-MEBUQTMISA-N
XLogP2.84
TPSA348.72 Ų
H-Bond Donors11
H-Bond Acceptors11
Rotatable Bonds35
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001021.11
LogP ≤ 52.84
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(1S)-1-carboxy-5-[[8-[[(5R)-5-carboxy-5-[[(2S)-2-[[(2S)-2-[(6-fluoropyridine-3-carbonyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentyl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-1-carboxy-5-[[8-[[(5R)-5-carboxy-5-[[(2S)-2-[[(2S)-2-[(6-fluoropyridine-3-carbonyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentyl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid?
The IUPAC name of (2S)-2-[[(1S)-1-carboxy-5-[[8-[[(5R)-5-carboxy-5-[[(2S)-2-[[(2S)-2-[(6-fluoropyridine-3-carbonyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentyl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid (CID 177043146) is (2S)-2-[[(1S)-1-carboxy-5-[[8-[[(5R)-5-carboxy-5-[[(2S)-2-[[(2S)-2-[(6-fluoropyridine-3-carbonyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentyl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[(1S)-1-carboxy-5-[[8-[[(5R)-5-carboxy-5-[[(2S)-2-[[(2S)-2-[(6-fluoropyridine-3-carbonyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentyl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[(1S)-1-carboxy-5-[[8-[[(5R)-5-carboxy-5-[[(2S)-2-[[(2S)-2-[(6-fluoropyridine-3-carbonyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentyl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid is O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)CCCCCCC(=O)NCCCC[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(F)nc1)C(=O)O)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(1S)-1-carboxy-5-[[8-[[(5R)-5-carboxy-5-[[(2S)-2-[[(2S)-2-[(6-fluoropyridine-3-carbonyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentyl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid?
The InChIKey is LHRILLCCGBMUAA-MEBUQTMISA-N. The full InChI is InChI=1S/C50H65FN8O14/c51-40-25-23-34(31-54-40)44(64)56-38(29-32-15-5-3-6-16-32)46(66)57-39(30-33-17-7-4-8-18-33)45(65)55-35(47(67)68)19-11-13-27-52-41(60)21-9-1-2-10-22-42(61)53-28-14-12-20-36(48(69)70)58-50(73)59-37(49(71)72)24-26-43(62)63/h3-8,15-18,23,25,31,35-39H,1-2,9-14,19-22,24,26-30H2,(H,52,60)(H,53,61)(H,55,65)(H,56,64)(H,57,66)(H,62,63)(H,67,68)(H,69,70)(H,71,72)(H2,58,59,73)/t35-,36+,37+,38+,39+/m1/s1.
What are the key properties of (2S)-2-[[(1S)-1-carboxy-5-[[8-[[(5R)-5-carboxy-5-[[(2S)-2-[[(2S)-2-[(6-fluoropyridine-3-carbonyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentyl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid?
(2S)-2-[[(1S)-1-carboxy-5-[[8-[[(5R)-5-carboxy-5-[[(2S)-2-[[(2S)-2-[(6-fluoropyridine-3-carbonyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentyl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid has a molecular weight of 1021.11 g/mol, XLogP of 2.84, 35 rotatable bonds, 11 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1S)-1-carboxy-5-[[8-[[(5R)-5-carboxy-5-[[(2S)-2-[[(2S)-2-[(6-fluoropyridine-3-carbonyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentyl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 177043146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).