2-[4-[2-[[(1R)-1-[(2E)-2-[8-[4-[3-(4-carbamoylquinolin-6-yl)oxypropyl]piperidin-1-yl]-8-oxooctylidene]hydrazinyl]-5-[4-(4-iodophenyl)butanoylamino]pentyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C57H84IN11O11 — CID 174064974

IUPAC2-[4-[2-[[(1R)-1-[(2E)-2-[8-[4-[3-(4-carbamoylquinolin-6-yl)oxypropyl]piperidin-1-yl]-8-oxooctylidene]hydrazinyl]-5-[4-(4-iodophenyl)butanoylamino]pentyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESNC(=O)c1ccnc2ccc(OCCCC3CCN(C(=O)CCCCCC/C=N/N[C@H](CCCCNC(=O)CCCc4ccc(I)cc4)NC(=O)CN4CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC4)CC3)cc12
InChIInChI=1S/C57H84IN11O11/c58-45-17-15-43(16-18-45)10-8-13-51(70)61-24-7-5-12-50(63-52(71)39-65-29-31-66(40-54(73)74)33-35-68(42-56(77)78)36-34-67(32-30-65)41-55(75)76)64-62-25-6-3-1-2-4-14-53(72)69-27-22-44(23-28-69)11-9-37-80-46-19-20-49-48(38-46)47(57(59)79)21-26-60-49/h15-21,25-26,38,44,50,64H,1-14,22-24,27-37,39-42H2,(H2,59,79)(H,61,70)(H,63,71)(H,73,74)(H,75,76)(H,77,78)/b62-25+/t50-/m1/s1
InChIKeyCKICNKONNFFFLM-NBWIHSDHSA-N
MW1226.27 g/mol
LogP4.48
Rot. Bonds33

About 2-[4-[2-[[(1R)-1-[(2E)-2-[8-[4-[3-(4-carbamoylquinolin-6-yl)oxypropyl]piperidin-1-yl]-8-oxooctylidene]hydrazinyl]-5-[4-(4-iodophenyl)butanoylamino]pentyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4-[2-[[(1R)-1-[(2E)-2-[8-[4-[3-(4-carbamoylquinolin-6-yl)oxypropyl]piperidin-1-yl]-8-oxooctylidene]hydrazinyl]-5-[4-(4-iodophenyl)butanoylamino]pentyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 174064974) has the molecular formula C57H84IN11O11 and a molecular weight of 1226.27 g/mol. Its IUPAC name is 2-[4-[2-[[(1R)-1-[(2E)-2-[8-[4-[3-(4-carbamoylquinolin-6-yl)oxypropyl]piperidin-1-yl]-8-oxooctylidene]hydrazinyl]-5-[4-(4-iodophenyl)butanoylamino]pentyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-[[(1R)-1-[(2E)-2-[8-[4-[3-(4-carbamoylquinolin-6-yl)oxypropyl]piperidin-1-yl]-8-oxooctylidene]hydrazinyl]-5-[4-(4-iodophenyl)butanoylamino]pentyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
PubChem CID174064974
Molecular FormulaC57H84IN11O11
Molecular Weight1226.27 g/mol
Exact Mass1225.54
IUPAC Name2-[4-[2-[[(1R)-1-[(2E)-2-[8-[4-[3-(4-carbamoylquinolin-6-yl)oxypropyl]piperidin-1-yl]-8-oxooctylidene]hydrazinyl]-5-[4-(4-iodophenyl)butanoylamino]pentyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESNC(=O)c1ccnc2ccc(OCCCC3CCN(C(=O)CCCCCC/C=N/N[C@H](CCCCNC(=O)CCCc4ccc(I)cc4)NC(=O)CN4CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC4)CC3)cc12
InChIInChI=1S/C57H84IN11O11/c58-45-17-15-43(16-18-45)10-8-13-51(70)61-24-7-5-12-50(63-52(71)39-65-29-31-66(40-54(73)74)33-35-68(42-56(77)78)36-34-67(32-30-65)41-55(75)76)64-62-25-6-3-1-2-4-14-53(72)69-27-22-44(23-28-69)11-9-37-80-46-19-20-49-48(38-46)47(57(59)79)21-26-60-49/h15-21,25-26,38,44,50,64H,1-14,22-24,27-37,39-42H2,(H2,59,79)(H,61,70)(H,63,71)(H,73,74)(H,75,76)(H,77,78)/b62-25+/t50-/m1/s1
InChIKeyCKICNKONNFFFLM-NBWIHSDHSA-N
XLogP4.48
TPSA292.97 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds33
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001226.27
LogP ≤ 54.48
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[4-[2-[[(1R)-1-[(2E)-2-[8-[4-[3-(4-carbamoylquinolin-6-yl)oxypropyl]piperidin-1-yl]-8-oxooctylidene]hydrazinyl]-5-[4-(4-iodophenyl)butanoylamino]pentyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[(1R)-1-[(2E)-2-[8-[4-[3-(4-carbamoylquinolin-6-yl)oxypropyl]piperidin-1-yl]-8-oxooctylidene]hydrazinyl]-5-[4-(4-iodophenyl)butanoylamino]pentyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The IUPAC name of 2-[4-[2-[[(1R)-1-[(2E)-2-[8-[4-[3-(4-carbamoylquinolin-6-yl)oxypropyl]piperidin-1-yl]-8-oxooctylidene]hydrazinyl]-5-[4-(4-iodophenyl)butanoylamino]pentyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 174064974) is 2-[4-[2-[[(1R)-1-[(2E)-2-[8-[4-[3-(4-carbamoylquinolin-6-yl)oxypropyl]piperidin-1-yl]-8-oxooctylidene]hydrazinyl]-5-[4-(4-iodophenyl)butanoylamino]pentyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[2-[[(1R)-1-[(2E)-2-[8-[4-[3-(4-carbamoylquinolin-6-yl)oxypropyl]piperidin-1-yl]-8-oxooctylidene]hydrazinyl]-5-[4-(4-iodophenyl)butanoylamino]pentyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The canonical SMILES for 2-[4-[2-[[(1R)-1-[(2E)-2-[8-[4-[3-(4-carbamoylquinolin-6-yl)oxypropyl]piperidin-1-yl]-8-oxooctylidene]hydrazinyl]-5-[4-(4-iodophenyl)butanoylamino]pentyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is NC(=O)c1ccnc2ccc(OCCCC3CCN(C(=O)CCCCCC/C=N/N[C@H](CCCCNC(=O)CCCc4ccc(I)cc4)NC(=O)CN4CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC4)CC3)cc12.
What is the InChIKey of 2-[4-[2-[[(1R)-1-[(2E)-2-[8-[4-[3-(4-carbamoylquinolin-6-yl)oxypropyl]piperidin-1-yl]-8-oxooctylidene]hydrazinyl]-5-[4-(4-iodophenyl)butanoylamino]pentyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The InChIKey is CKICNKONNFFFLM-NBWIHSDHSA-N. The full InChI is InChI=1S/C57H84IN11O11/c58-45-17-15-43(16-18-45)10-8-13-51(70)61-24-7-5-12-50(63-52(71)39-65-29-31-66(40-54(73)74)33-35-68(42-56(77)78)36-34-67(32-30-65)41-55(75)76)64-62-25-6-3-1-2-4-14-53(72)69-27-22-44(23-28-69)11-9-37-80-46-19-20-49-48(38-46)47(57(59)79)21-26-60-49/h15-21,25-26,38,44,50,64H,1-14,22-24,27-37,39-42H2,(H2,59,79)(H,61,70)(H,63,71)(H,73,74)(H,75,76)(H,77,78)/b62-25+/t50-/m1/s1.
What are the key properties of 2-[4-[2-[[(1R)-1-[(2E)-2-[8-[4-[3-(4-carbamoylquinolin-6-yl)oxypropyl]piperidin-1-yl]-8-oxooctylidene]hydrazinyl]-5-[4-(4-iodophenyl)butanoylamino]pentyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
2-[4-[2-[[(1R)-1-[(2E)-2-[8-[4-[3-(4-carbamoylquinolin-6-yl)oxypropyl]piperidin-1-yl]-8-oxooctylidene]hydrazinyl]-5-[4-(4-iodophenyl)butanoylamino]pentyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 1226.27 g/mol, XLogP of 4.48, 33 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[[(1R)-1-[(2E)-2-[8-[4-[3-(4-carbamoylquinolin-6-yl)oxypropyl]piperidin-1-yl]-8-oxooctylidene]hydrazinyl]-5-[4-(4-iodophenyl)butanoylamino]pentyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 174064974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).