2-[[(1S)-1-carboxy-2-[1-[7-[4-[(2R)-2-carboxy-2-(1,3-dicarboxypropylcarbamoylamino)ethyl]piperidin-1-yl]-4-[[4-[4-(3-fluoropropyl)triazol-1-yl]benzoyl]amino]-7-oxoheptanoyl]piperidin-4-yl]ethyl]carbamoylamino]pentanedioic acid

C47H65FN10O17 — CID 122631317

IUPAC2-[[(1S)-1-carboxy-2-[1-[7-[4-[(2R)-2-carboxy-2-(1,3-dicarboxypropylcarbamoylamino)ethyl]piperidin-1-yl]-4-[[4-[4-(3-fluoropropyl)triazol-1-yl]benzoyl]amino]-7-oxoheptanoyl]piperidin-4-yl]ethyl]carbamoylamino]pentanedioic acid
SMILESO=C(O)CCC(NC(=O)N[C@@H](CC1CCN(C(=O)CCC(CCC(=O)N2CCC(C[C@@H](NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)CC2)NC(=O)c2ccc(-n3cc(CCCF)nn3)cc2)CC1)C(=O)O)C(=O)O
InChIInChI=1S/C47H65FN10O17/c48-19-1-2-31-26-58(55-54-31)32-7-3-29(4-8-32)41(65)49-30(5-11-37(59)56-20-15-27(16-21-56)24-35(44(70)71)52-46(74)50-33(42(66)67)9-13-39(61)62)6-12-38(60)57-22-17-28(18-23-57)25-36(45(72)73)53-47(75)51-34(43(68)69)10-14-40(63)64/h3-4,7-8,26-28,30,33-36H,1-2,5-6,9-25H2,(H,49,65)(H,61,62)(H,63,64)(H,66,67)(H,68,69)(H,70,71)(H,72,73)(H2,50,52,74)(H2,51,53,75)/t30?,33?,34?,35-,36+
InChIKeyWHWBVWJNNPIKEY-OQIBSZIYSA-N
MW1061.09 g/mol
LogP1.23
Rot. Bonds30

About 2-[[(1S)-1-carboxy-2-[1-[7-[4-[(2R)-2-carboxy-2-(1,3-dicarboxypropylcarbamoylamino)ethyl]piperidin-1-yl]-4-[[4-[4-(3-fluoropropyl)triazol-1-yl]benzoyl]amino]-7-oxoheptanoyl]piperidin-4-yl]ethyl]carbamoylamino]pentanedioic acid

2-[[(1S)-1-carboxy-2-[1-[7-[4-[(2R)-2-carboxy-2-(1,3-dicarboxypropylcarbamoylamino)ethyl]piperidin-1-yl]-4-[[4-[4-(3-fluoropropyl)triazol-1-yl]benzoyl]amino]-7-oxoheptanoyl]piperidin-4-yl]ethyl]carbamoylamino]pentanedioic acid (PubChem CID 122631317) has the molecular formula C47H65FN10O17 and a molecular weight of 1061.09 g/mol. Its IUPAC name is 2-[[(1S)-1-carboxy-2-[1-[7-[4-[(2R)-2-carboxy-2-(1,3-dicarboxypropylcarbamoylamino)ethyl]piperidin-1-yl]-4-[[4-[4-(3-fluoropropyl)triazol-1-yl]benzoyl]amino]-7-oxoheptanoyl]piperidin-4-yl]ethyl]carbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name2-[[(1S)-1-carboxy-2-[1-[7-[4-[(2R)-2-carboxy-2-(1,3-dicarboxypropylcarbamoylamino)ethyl]piperidin-1-yl]-4-[[4-[4-(3-fluoropropyl)triazol-1-yl]benzoyl]amino]-7-oxoheptanoyl]piperidin-4-yl]ethyl]carbamoylamino]pentanedioic acid
PubChem CID122631317
Molecular FormulaC47H65FN10O17
Molecular Weight1061.09 g/mol
Exact Mass1060.45
IUPAC Name2-[[(1S)-1-carboxy-2-[1-[7-[4-[(2R)-2-carboxy-2-(1,3-dicarboxypropylcarbamoylamino)ethyl]piperidin-1-yl]-4-[[4-[4-(3-fluoropropyl)triazol-1-yl]benzoyl]amino]-7-oxoheptanoyl]piperidin-4-yl]ethyl]carbamoylamino]pentanedioic acid
SMILESO=C(O)CCC(NC(=O)N[C@@H](CC1CCN(C(=O)CCC(CCC(=O)N2CCC(C[C@@H](NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)CC2)NC(=O)c2ccc(-n3cc(CCCF)nn3)cc2)CC1)C(=O)O)C(=O)O
InChIInChI=1S/C47H65FN10O17/c48-19-1-2-31-26-58(55-54-31)32-7-3-29(4-8-32)41(65)49-30(5-11-37(59)56-20-15-27(16-21-56)24-35(44(70)71)52-46(74)50-33(42(66)67)9-13-39(61)62)6-12-38(60)57-22-17-28(18-23-57)25-36(45(72)73)53-47(75)51-34(43(68)69)10-14-40(63)64/h3-4,7-8,26-28,30,33-36H,1-2,5-6,9-25H2,(H,49,65)(H,61,62)(H,63,64)(H,66,67)(H,68,69)(H,70,71)(H,72,73)(H2,50,52,74)(H2,51,53,75)/t30?,33?,34?,35-,36+
InChIKeyWHWBVWJNNPIKEY-OQIBSZIYSA-N
XLogP1.23
TPSA406.49 Ų
H-Bond Donors11
H-Bond Acceptors14
Rotatable Bonds30
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001061.09
LogP ≤ 51.23
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1014

Analyze 2-[[(1S)-1-carboxy-2-[1-[7-[4-[(2R)-2-carboxy-2-(1,3-dicarboxypropylcarbamoylamino)ethyl]piperidin-1-yl]-4-[[4-[4-(3-fluoropropyl)triazol-1-yl]benzoyl]amino]-7-oxoheptanoyl]piperidin-4-yl]ethyl]carbamoylamino]pentanedioic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-1-carboxy-2-[1-[7-[4-[(2R)-2-carboxy-2-(1,3-dicarboxypropylcarbamoylamino)ethyl]piperidin-1-yl]-4-[[4-[4-(3-fluoropropyl)triazol-1-yl]benzoyl]amino]-7-oxoheptanoyl]piperidin-4-yl]ethyl]carbamoylamino]pentanedioic acid?
The IUPAC name of 2-[[(1S)-1-carboxy-2-[1-[7-[4-[(2R)-2-carboxy-2-(1,3-dicarboxypropylcarbamoylamino)ethyl]piperidin-1-yl]-4-[[4-[4-(3-fluoropropyl)triazol-1-yl]benzoyl]amino]-7-oxoheptanoyl]piperidin-4-yl]ethyl]carbamoylamino]pentanedioic acid (CID 122631317) is 2-[[(1S)-1-carboxy-2-[1-[7-[4-[(2R)-2-carboxy-2-(1,3-dicarboxypropylcarbamoylamino)ethyl]piperidin-1-yl]-4-[[4-[4-(3-fluoropropyl)triazol-1-yl]benzoyl]amino]-7-oxoheptanoyl]piperidin-4-yl]ethyl]carbamoylamino]pentanedioic acid.
What is the SMILES notation for 2-[[(1S)-1-carboxy-2-[1-[7-[4-[(2R)-2-carboxy-2-(1,3-dicarboxypropylcarbamoylamino)ethyl]piperidin-1-yl]-4-[[4-[4-(3-fluoropropyl)triazol-1-yl]benzoyl]amino]-7-oxoheptanoyl]piperidin-4-yl]ethyl]carbamoylamino]pentanedioic acid?
The canonical SMILES for 2-[[(1S)-1-carboxy-2-[1-[7-[4-[(2R)-2-carboxy-2-(1,3-dicarboxypropylcarbamoylamino)ethyl]piperidin-1-yl]-4-[[4-[4-(3-fluoropropyl)triazol-1-yl]benzoyl]amino]-7-oxoheptanoyl]piperidin-4-yl]ethyl]carbamoylamino]pentanedioic acid is O=C(O)CCC(NC(=O)N[C@@H](CC1CCN(C(=O)CCC(CCC(=O)N2CCC(C[C@@H](NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)CC2)NC(=O)c2ccc(-n3cc(CCCF)nn3)cc2)CC1)C(=O)O)C(=O)O.
What is the InChIKey of 2-[[(1S)-1-carboxy-2-[1-[7-[4-[(2R)-2-carboxy-2-(1,3-dicarboxypropylcarbamoylamino)ethyl]piperidin-1-yl]-4-[[4-[4-(3-fluoropropyl)triazol-1-yl]benzoyl]amino]-7-oxoheptanoyl]piperidin-4-yl]ethyl]carbamoylamino]pentanedioic acid?
The InChIKey is WHWBVWJNNPIKEY-OQIBSZIYSA-N. The full InChI is InChI=1S/C47H65FN10O17/c48-19-1-2-31-26-58(55-54-31)32-7-3-29(4-8-32)41(65)49-30(5-11-37(59)56-20-15-27(16-21-56)24-35(44(70)71)52-46(74)50-33(42(66)67)9-13-39(61)62)6-12-38(60)57-22-17-28(18-23-57)25-36(45(72)73)53-47(75)51-34(43(68)69)10-14-40(63)64/h3-4,7-8,26-28,30,33-36H,1-2,5-6,9-25H2,(H,49,65)(H,61,62)(H,63,64)(H,66,67)(H,68,69)(H,70,71)(H,72,73)(H2,50,52,74)(H2,51,53,75)/t30?,33?,34?,35-,36+.
What are the key properties of 2-[[(1S)-1-carboxy-2-[1-[7-[4-[(2R)-2-carboxy-2-(1,3-dicarboxypropylcarbamoylamino)ethyl]piperidin-1-yl]-4-[[4-[4-(3-fluoropropyl)triazol-1-yl]benzoyl]amino]-7-oxoheptanoyl]piperidin-4-yl]ethyl]carbamoylamino]pentanedioic acid?
2-[[(1S)-1-carboxy-2-[1-[7-[4-[(2R)-2-carboxy-2-(1,3-dicarboxypropylcarbamoylamino)ethyl]piperidin-1-yl]-4-[[4-[4-(3-fluoropropyl)triazol-1-yl]benzoyl]amino]-7-oxoheptanoyl]piperidin-4-yl]ethyl]carbamoylamino]pentanedioic acid has a molecular weight of 1061.09 g/mol, XLogP of 1.23, 30 rotatable bonds, 11 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S)-1-carboxy-2-[1-[7-[4-[(2R)-2-carboxy-2-(1,3-dicarboxypropylcarbamoylamino)ethyl]piperidin-1-yl]-4-[[4-[4-(3-fluoropropyl)triazol-1-yl]benzoyl]amino]-7-oxoheptanoyl]piperidin-4-yl]ethyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 122631317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).