(2R)-2-[[(1S)-1-carboxy-2-[1-[3-[4-[(2R)-2-carboxy-2-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]ethyl]piperidine-1-carbonyl]-5-[4-(3-fluoropropyl)triazol-1-yl]benzoyl]piperidin-4-yl]ethyl]carbamoylamino]pentanedioic acid

C41H54FN9O16 — CID 89418135

IUPAC(2R)-2-[[(1S)-1-carboxy-2-[1-[3-[4-[(2R)-2-carboxy-2-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]ethyl]piperidine-1-carbonyl]-5-[4-(3-fluoropropyl)triazol-1-yl]benzoyl]piperidin-4-yl]ethyl]carbamoylamino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)N[C@H](CC1CCN(C(=O)c2cc(C(=O)N3CCC(C[C@H](NC(=O)N[C@H](CCC(=O)O)C(=O)O)C(=O)O)CC3)cc(-n3cc(CCCF)nn3)c2)CC1)C(=O)O)C(=O)O
InChIInChI=1S/C41H54FN9O16/c42-11-1-2-26-21-51(48-47-26)27-19-24(34(56)49-12-7-22(8-13-49)16-30(38(62)63)45-40(66)43-28(36(58)59)3-5-32(52)53)18-25(20-27)35(57)50-14-9-23(10-15-50)17-31(39(64)65)46-41(67)44-29(37(60)61)4-6-33(54)55/h18-23,28-31H,1-17H2,(H,52,53)(H,54,55)(H,58,59)(H,60,61)(H,62,63)(H,64,65)(H2,43,45,66)(H2,44,46,67)/t28-,29+,30+,31-
InChIKeyRBNPWUKVLDDSBA-CZDYRZRFSA-N
MW947.93 g/mol
LogP0.79
Rot. Bonds24

About (2R)-2-[[(1S)-1-carboxy-2-[1-[3-[4-[(2R)-2-carboxy-2-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]ethyl]piperidine-1-carbonyl]-5-[4-(3-fluoropropyl)triazol-1-yl]benzoyl]piperidin-4-yl]ethyl]carbamoylamino]pentanedioic acid

(2R)-2-[[(1S)-1-carboxy-2-[1-[3-[4-[(2R)-2-carboxy-2-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]ethyl]piperidine-1-carbonyl]-5-[4-(3-fluoropropyl)triazol-1-yl]benzoyl]piperidin-4-yl]ethyl]carbamoylamino]pentanedioic acid (PubChem CID 89418135) has the molecular formula C41H54FN9O16 and a molecular weight of 947.93 g/mol. Its IUPAC name is (2R)-2-[[(1S)-1-carboxy-2-[1-[3-[4-[(2R)-2-carboxy-2-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]ethyl]piperidine-1-carbonyl]-5-[4-(3-fluoropropyl)triazol-1-yl]benzoyl]piperidin-4-yl]ethyl]carbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name(2R)-2-[[(1S)-1-carboxy-2-[1-[3-[4-[(2R)-2-carboxy-2-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]ethyl]piperidine-1-carbonyl]-5-[4-(3-fluoropropyl)triazol-1-yl]benzoyl]piperidin-4-yl]ethyl]carbamoylamino]pentanedioic acid
PubChem CID89418135
Molecular FormulaC41H54FN9O16
Molecular Weight947.93 g/mol
Exact Mass947.37
IUPAC Name(2R)-2-[[(1S)-1-carboxy-2-[1-[3-[4-[(2R)-2-carboxy-2-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]ethyl]piperidine-1-carbonyl]-5-[4-(3-fluoropropyl)triazol-1-yl]benzoyl]piperidin-4-yl]ethyl]carbamoylamino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)N[C@H](CC1CCN(C(=O)c2cc(C(=O)N3CCC(C[C@H](NC(=O)N[C@H](CCC(=O)O)C(=O)O)C(=O)O)CC3)cc(-n3cc(CCCF)nn3)c2)CC1)C(=O)O)C(=O)O
InChIInChI=1S/C41H54FN9O16/c42-11-1-2-26-21-51(48-47-26)27-19-24(34(56)49-12-7-22(8-13-49)16-30(38(62)63)45-40(66)43-28(36(58)59)3-5-32(52)53)18-25(20-27)35(57)50-14-9-23(10-15-50)17-31(39(64)65)46-41(67)44-29(37(60)61)4-6-33(54)55/h18-23,28-31H,1-17H2,(H,52,53)(H,54,55)(H,58,59)(H,60,61)(H,62,63)(H,64,65)(H2,43,45,66)(H2,44,46,67)/t28-,29+,30+,31-
InChIKeyRBNPWUKVLDDSBA-CZDYRZRFSA-N
XLogP0.79
TPSA377.39 Ų
H-Bond Donors10
H-Bond Acceptors13
Rotatable Bonds24
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500947.93
LogP ≤ 50.79
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1013

Analyze (2R)-2-[[(1S)-1-carboxy-2-[1-[3-[4-[(2R)-2-carboxy-2-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]ethyl]piperidine-1-carbonyl]-5-[4-(3-fluoropropyl)triazol-1-yl]benzoyl]piperidin-4-yl]ethyl]carbamoylamino]pentanedioic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(1S)-1-carboxy-2-[1-[3-[4-[(2R)-2-carboxy-2-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]ethyl]piperidine-1-carbonyl]-5-[4-(3-fluoropropyl)triazol-1-yl]benzoyl]piperidin-4-yl]ethyl]carbamoylamino]pentanedioic acid?
The IUPAC name of (2R)-2-[[(1S)-1-carboxy-2-[1-[3-[4-[(2R)-2-carboxy-2-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]ethyl]piperidine-1-carbonyl]-5-[4-(3-fluoropropyl)triazol-1-yl]benzoyl]piperidin-4-yl]ethyl]carbamoylamino]pentanedioic acid (CID 89418135) is (2R)-2-[[(1S)-1-carboxy-2-[1-[3-[4-[(2R)-2-carboxy-2-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]ethyl]piperidine-1-carbonyl]-5-[4-(3-fluoropropyl)triazol-1-yl]benzoyl]piperidin-4-yl]ethyl]carbamoylamino]pentanedioic acid.
What is the SMILES notation for (2R)-2-[[(1S)-1-carboxy-2-[1-[3-[4-[(2R)-2-carboxy-2-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]ethyl]piperidine-1-carbonyl]-5-[4-(3-fluoropropyl)triazol-1-yl]benzoyl]piperidin-4-yl]ethyl]carbamoylamino]pentanedioic acid?
The canonical SMILES for (2R)-2-[[(1S)-1-carboxy-2-[1-[3-[4-[(2R)-2-carboxy-2-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]ethyl]piperidine-1-carbonyl]-5-[4-(3-fluoropropyl)triazol-1-yl]benzoyl]piperidin-4-yl]ethyl]carbamoylamino]pentanedioic acid is O=C(O)CC[C@H](NC(=O)N[C@H](CC1CCN(C(=O)c2cc(C(=O)N3CCC(C[C@H](NC(=O)N[C@H](CCC(=O)O)C(=O)O)C(=O)O)CC3)cc(-n3cc(CCCF)nn3)c2)CC1)C(=O)O)C(=O)O.
What is the InChIKey of (2R)-2-[[(1S)-1-carboxy-2-[1-[3-[4-[(2R)-2-carboxy-2-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]ethyl]piperidine-1-carbonyl]-5-[4-(3-fluoropropyl)triazol-1-yl]benzoyl]piperidin-4-yl]ethyl]carbamoylamino]pentanedioic acid?
The InChIKey is RBNPWUKVLDDSBA-CZDYRZRFSA-N. The full InChI is InChI=1S/C41H54FN9O16/c42-11-1-2-26-21-51(48-47-26)27-19-24(34(56)49-12-7-22(8-13-49)16-30(38(62)63)45-40(66)43-28(36(58)59)3-5-32(52)53)18-25(20-27)35(57)50-14-9-23(10-15-50)17-31(39(64)65)46-41(67)44-29(37(60)61)4-6-33(54)55/h18-23,28-31H,1-17H2,(H,52,53)(H,54,55)(H,58,59)(H,60,61)(H,62,63)(H,64,65)(H2,43,45,66)(H2,44,46,67)/t28-,29+,30+,31-.
What are the key properties of (2R)-2-[[(1S)-1-carboxy-2-[1-[3-[4-[(2R)-2-carboxy-2-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]ethyl]piperidine-1-carbonyl]-5-[4-(3-fluoropropyl)triazol-1-yl]benzoyl]piperidin-4-yl]ethyl]carbamoylamino]pentanedioic acid?
(2R)-2-[[(1S)-1-carboxy-2-[1-[3-[4-[(2R)-2-carboxy-2-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]ethyl]piperidine-1-carbonyl]-5-[4-(3-fluoropropyl)triazol-1-yl]benzoyl]piperidin-4-yl]ethyl]carbamoylamino]pentanedioic acid has a molecular weight of 947.93 g/mol, XLogP of 0.79, 24 rotatable bonds, 10 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(1S)-1-carboxy-2-[1-[3-[4-[(2R)-2-carboxy-2-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]ethyl]piperidine-1-carbonyl]-5-[4-(3-fluoropropyl)triazol-1-yl]benzoyl]piperidin-4-yl]ethyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 89418135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).