(2R)-2-[[(1R)-5-[[4-[4-[(4-azidobenzoyl)amino]-7-[4-[[(5S)-5-carboxy-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]pentyl]carbamoyl]piperazin-1-yl]-7-oxoheptanoyl]piperazine-1-carbonyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid

C48H70N14O19 — CID 122631231

IUPAC(2R)-2-[[(1R)-5-[[4-[4-[(4-azidobenzoyl)amino]-7-[4-[[(5S)-5-carboxy-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]pentyl]carbamoyl]piperazin-1-yl]-7-oxoheptanoyl]piperazine-1-carbonyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
SMILES[N-]=[N+]=Nc1ccc(C(=O)NC(CCC(=O)N2CCN(C(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)CC2)CCC(=O)N2CCN(C(=O)NCCCC[C@@H](NC(=O)N[C@H](CCC(=O)O)C(=O)O)C(=O)O)CC2)cc1
InChIInChI=1S/C48H70N14O19/c49-58-57-31-9-7-29(8-10-31)40(69)52-30(11-15-36(63)59-21-25-61(26-22-59)47(80)50-19-3-1-5-32(41(70)71)53-45(78)55-34(43(74)75)13-17-38(65)66)12-16-37(64)60-23-27-62(28-24-60)48(81)51-20-4-2-6-33(42(72)73)54-46(79)56-35(44(76)77)14-18-39(67)68/h7-10,30,32-35H,1-6,11-28H2,(H,50,80)(H,51,81)(H,52,69)(H,65,66)(H,67,68)(H,70,71)(H,72,73)(H,74,75)(H,76,77)(H2,53,55,78)(H2,54,56,79)/t30?,32-,33+,34-,35+
InChIKeyYSPIZHRYKNRCOK-BTKHGJBZSA-N
MW1147.17 g/mol
LogP0.48
Rot. Bonds33

About (2R)-2-[[(1R)-5-[[4-[4-[(4-azidobenzoyl)amino]-7-[4-[[(5S)-5-carboxy-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]pentyl]carbamoyl]piperazin-1-yl]-7-oxoheptanoyl]piperazine-1-carbonyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid

(2R)-2-[[(1R)-5-[[4-[4-[(4-azidobenzoyl)amino]-7-[4-[[(5S)-5-carboxy-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]pentyl]carbamoyl]piperazin-1-yl]-7-oxoheptanoyl]piperazine-1-carbonyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid (PubChem CID 122631231) has the molecular formula C48H70N14O19 and a molecular weight of 1147.17 g/mol. Its IUPAC name is (2R)-2-[[(1R)-5-[[4-[4-[(4-azidobenzoyl)amino]-7-[4-[[(5S)-5-carboxy-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]pentyl]carbamoyl]piperazin-1-yl]-7-oxoheptanoyl]piperazine-1-carbonyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name(2R)-2-[[(1R)-5-[[4-[4-[(4-azidobenzoyl)amino]-7-[4-[[(5S)-5-carboxy-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]pentyl]carbamoyl]piperazin-1-yl]-7-oxoheptanoyl]piperazine-1-carbonyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
PubChem CID122631231
Molecular FormulaC48H70N14O19
Molecular Weight1147.17 g/mol
Exact Mass1146.49
IUPAC Name(2R)-2-[[(1R)-5-[[4-[4-[(4-azidobenzoyl)amino]-7-[4-[[(5S)-5-carboxy-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]pentyl]carbamoyl]piperazin-1-yl]-7-oxoheptanoyl]piperazine-1-carbonyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
SMILES[N-]=[N+]=Nc1ccc(C(=O)NC(CCC(=O)N2CCN(C(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)CC2)CCC(=O)N2CCN(C(=O)NCCCC[C@@H](NC(=O)N[C@H](CCC(=O)O)C(=O)O)C(=O)O)CC2)cc1
InChIInChI=1S/C48H70N14O19/c49-58-57-31-9-7-29(8-10-31)40(69)52-30(11-15-36(63)59-21-25-61(26-22-59)47(80)50-19-3-1-5-32(41(70)71)53-45(78)55-34(43(74)75)13-17-38(65)66)12-16-37(64)60-23-27-62(28-24-60)48(81)51-20-4-2-6-33(42(72)73)54-46(79)56-35(44(76)77)14-18-39(67)68/h7-10,30,32-35H,1-6,11-28H2,(H,50,80)(H,51,81)(H,52,69)(H,65,66)(H,67,68)(H,70,71)(H,72,73)(H,74,75)(H,76,77)(H2,53,55,78)(H2,54,56,79)/t30?,32-,33+,34-,35+
InChIKeyYSPIZHRYKNRCOK-BTKHGJBZSA-N
XLogP0.48
TPSA489.22 Ų
H-Bond Donors13
H-Bond Acceptors14
Rotatable Bonds33
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001147.17
LogP ≤ 50.48
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze (2R)-2-[[(1R)-5-[[4-[4-[(4-azidobenzoyl)amino]-7-[4-[[(5S)-5-carboxy-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]pentyl]carbamoyl]piperazin-1-yl]-7-oxoheptanoyl]piperazine-1-carbonyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(1R)-5-[[4-[4-[(4-azidobenzoyl)amino]-7-[4-[[(5S)-5-carboxy-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]pentyl]carbamoyl]piperazin-1-yl]-7-oxoheptanoyl]piperazine-1-carbonyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?
The IUPAC name of (2R)-2-[[(1R)-5-[[4-[4-[(4-azidobenzoyl)amino]-7-[4-[[(5S)-5-carboxy-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]pentyl]carbamoyl]piperazin-1-yl]-7-oxoheptanoyl]piperazine-1-carbonyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid (CID 122631231) is (2R)-2-[[(1R)-5-[[4-[4-[(4-azidobenzoyl)amino]-7-[4-[[(5S)-5-carboxy-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]pentyl]carbamoyl]piperazin-1-yl]-7-oxoheptanoyl]piperazine-1-carbonyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid.
What is the SMILES notation for (2R)-2-[[(1R)-5-[[4-[4-[(4-azidobenzoyl)amino]-7-[4-[[(5S)-5-carboxy-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]pentyl]carbamoyl]piperazin-1-yl]-7-oxoheptanoyl]piperazine-1-carbonyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?
The canonical SMILES for (2R)-2-[[(1R)-5-[[4-[4-[(4-azidobenzoyl)amino]-7-[4-[[(5S)-5-carboxy-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]pentyl]carbamoyl]piperazin-1-yl]-7-oxoheptanoyl]piperazine-1-carbonyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid is [N-]=[N+]=Nc1ccc(C(=O)NC(CCC(=O)N2CCN(C(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)CC2)CCC(=O)N2CCN(C(=O)NCCCC[C@@H](NC(=O)N[C@H](CCC(=O)O)C(=O)O)C(=O)O)CC2)cc1.
What is the InChIKey of (2R)-2-[[(1R)-5-[[4-[4-[(4-azidobenzoyl)amino]-7-[4-[[(5S)-5-carboxy-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]pentyl]carbamoyl]piperazin-1-yl]-7-oxoheptanoyl]piperazine-1-carbonyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?
The InChIKey is YSPIZHRYKNRCOK-BTKHGJBZSA-N. The full InChI is InChI=1S/C48H70N14O19/c49-58-57-31-9-7-29(8-10-31)40(69)52-30(11-15-36(63)59-21-25-61(26-22-59)47(80)50-19-3-1-5-32(41(70)71)53-45(78)55-34(43(74)75)13-17-38(65)66)12-16-37(64)60-23-27-62(28-24-60)48(81)51-20-4-2-6-33(42(72)73)54-46(79)56-35(44(76)77)14-18-39(67)68/h7-10,30,32-35H,1-6,11-28H2,(H,50,80)(H,51,81)(H,52,69)(H,65,66)(H,67,68)(H,70,71)(H,72,73)(H,74,75)(H,76,77)(H2,53,55,78)(H2,54,56,79)/t30?,32-,33+,34-,35+.
What are the key properties of (2R)-2-[[(1R)-5-[[4-[4-[(4-azidobenzoyl)amino]-7-[4-[[(5S)-5-carboxy-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]pentyl]carbamoyl]piperazin-1-yl]-7-oxoheptanoyl]piperazine-1-carbonyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?
(2R)-2-[[(1R)-5-[[4-[4-[(4-azidobenzoyl)amino]-7-[4-[[(5S)-5-carboxy-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]pentyl]carbamoyl]piperazin-1-yl]-7-oxoheptanoyl]piperazine-1-carbonyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid has a molecular weight of 1147.17 g/mol, XLogP of 0.48, 33 rotatable bonds, 13 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(1R)-5-[[4-[4-[(4-azidobenzoyl)amino]-7-[4-[[(5S)-5-carboxy-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]pentyl]carbamoyl]piperazin-1-yl]-7-oxoheptanoyl]piperazine-1-carbonyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 122631231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).