2-[4-[2-[4-[3-[4-[[2-[2-[2-(benzotriazol-1-yl)-2-oxoacetyl]-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]benzo[h]quinolin-6-yl]oxypropyl]piperazin-1-yl]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C51H60F2N12O12 — CID 177168595

IUPAC2-[4-[2-[4-[3-[4-[[2-[2-[2-(benzotriazol-1-yl)-2-oxoacetyl]-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]benzo[h]quinolin-6-yl]oxypropyl]piperazin-1-yl]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESO=C(O)CN1CCN(CC(=O)O)CCN(CC(=O)N2CCN(CCCOc3cc4c(C(=O)NCC(=O)N5CC(F)(F)CC5C(=O)C(=O)n5nnc6ccccc65)ccnc4c4ccccc34)CC2)CCN(CC(=O)O)CC1
InChIInChI=1S/C51H60F2N12O12/c52-51(53)27-40(48(74)50(76)65-39-9-4-3-8-38(39)56-57-65)64(33-51)42(66)28-55-49(75)36-10-11-54-47-35-7-2-1-6-34(35)41(26-37(36)47)77-25-5-12-58-21-23-63(24-22-58)43(67)29-59-13-15-60(30-44(68)69)17-19-62(32-46(72)73)20-18-61(16-14-59)31-45(70)71/h1-4,6-11,26,40H,5,12-25,27-33H2,(H,55,75)(H,68,69)(H,70,71)(H,72,73)
InChIKeyAMCJHPFGEBGGOM-UHFFFAOYSA-N
MW1071.11 g/mol
LogP0.40
Rot. Bonds18

About 2-[4-[2-[4-[3-[4-[[2-[2-[2-(benzotriazol-1-yl)-2-oxoacetyl]-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]benzo[h]quinolin-6-yl]oxypropyl]piperazin-1-yl]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4-[2-[4-[3-[4-[[2-[2-[2-(benzotriazol-1-yl)-2-oxoacetyl]-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]benzo[h]quinolin-6-yl]oxypropyl]piperazin-1-yl]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 177168595) has the molecular formula C51H60F2N12O12 and a molecular weight of 1071.11 g/mol. Its IUPAC name is 2-[4-[2-[4-[3-[4-[[2-[2-[2-(benzotriazol-1-yl)-2-oxoacetyl]-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]benzo[h]quinolin-6-yl]oxypropyl]piperazin-1-yl]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-[4-[3-[4-[[2-[2-[2-(benzotriazol-1-yl)-2-oxoacetyl]-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]benzo[h]quinolin-6-yl]oxypropyl]piperazin-1-yl]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
PubChem CID177168595
Molecular FormulaC51H60F2N12O12
Molecular Weight1071.11 g/mol
Exact Mass1070.44
IUPAC Name2-[4-[2-[4-[3-[4-[[2-[2-[2-(benzotriazol-1-yl)-2-oxoacetyl]-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]benzo[h]quinolin-6-yl]oxypropyl]piperazin-1-yl]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESO=C(O)CN1CCN(CC(=O)O)CCN(CC(=O)N2CCN(CCCOc3cc4c(C(=O)NCC(=O)N5CC(F)(F)CC5C(=O)C(=O)n5nnc6ccccc65)ccnc4c4ccccc34)CC2)CCN(CC(=O)O)CC1
InChIInChI=1S/C51H60F2N12O12/c52-51(53)27-40(48(74)50(76)65-39-9-4-3-8-38(39)56-57-65)64(33-51)42(66)28-55-49(75)36-10-11-54-47-35-7-2-1-6-34(35)41(26-37(36)47)77-25-5-12-58-21-23-63(24-22-58)43(67)29-59-13-15-60(30-44(68)69)17-19-62(32-46(72)73)20-18-61(16-14-59)31-45(70)71/h1-4,6-11,26,40H,5,12-25,27-33H2,(H,55,75)(H,68,69)(H,70,71)(H,72,73)
InChIKeyAMCJHPFGEBGGOM-UHFFFAOYSA-N
XLogP0.40
TPSA284.79 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds18
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001071.11
LogP ≤ 50.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2-[4-[2-[4-[3-[4-[[2-[2-[2-(benzotriazol-1-yl)-2-oxoacetyl]-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]benzo[h]quinolin-6-yl]oxypropyl]piperazin-1-yl]-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-[4-[3-[4-[[2-[2-[2-(benzotriazol-1-yl)-2-oxoacetyl]-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]benzo[h]quinolin-6-yl]oxypropyl]piperazin-1-yl]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The IUPAC name of 2-[4-[2-[4-[3-[4-[[2-[2-[2-(benzotriazol-1-yl)-2-oxoacetyl]-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]benzo[h]quinolin-6-yl]oxypropyl]piperazin-1-yl]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 177168595) is 2-[4-[2-[4-[3-[4-[[2-[2-[2-(benzotriazol-1-yl)-2-oxoacetyl]-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]benzo[h]quinolin-6-yl]oxypropyl]piperazin-1-yl]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[2-[4-[3-[4-[[2-[2-[2-(benzotriazol-1-yl)-2-oxoacetyl]-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]benzo[h]quinolin-6-yl]oxypropyl]piperazin-1-yl]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The canonical SMILES for 2-[4-[2-[4-[3-[4-[[2-[2-[2-(benzotriazol-1-yl)-2-oxoacetyl]-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]benzo[h]quinolin-6-yl]oxypropyl]piperazin-1-yl]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is O=C(O)CN1CCN(CC(=O)O)CCN(CC(=O)N2CCN(CCCOc3cc4c(C(=O)NCC(=O)N5CC(F)(F)CC5C(=O)C(=O)n5nnc6ccccc65)ccnc4c4ccccc34)CC2)CCN(CC(=O)O)CC1.
What is the InChIKey of 2-[4-[2-[4-[3-[4-[[2-[2-[2-(benzotriazol-1-yl)-2-oxoacetyl]-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]benzo[h]quinolin-6-yl]oxypropyl]piperazin-1-yl]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The InChIKey is AMCJHPFGEBGGOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H60F2N12O12/c52-51(53)27-40(48(74)50(76)65-39-9-4-3-8-38(39)56-57-65)64(33-51)42(66)28-55-49(75)36-10-11-54-47-35-7-2-1-6-34(35)41(26-37(36)47)77-25-5-12-58-21-23-63(24-22-58)43(67)29-59-13-15-60(30-44(68)69)17-19-62(32-46(72)73)20-18-61(16-14-59)31-45(70)71/h1-4,6-11,26,40H,5,12-25,27-33H2,(H,55,75)(H,68,69)(H,70,71)(H,72,73).
What are the key properties of 2-[4-[2-[4-[3-[4-[[2-[2-[2-(benzotriazol-1-yl)-2-oxoacetyl]-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]benzo[h]quinolin-6-yl]oxypropyl]piperazin-1-yl]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
2-[4-[2-[4-[3-[4-[[2-[2-[2-(benzotriazol-1-yl)-2-oxoacetyl]-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]benzo[h]quinolin-6-yl]oxypropyl]piperazin-1-yl]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 1071.11 g/mol, XLogP of 0.40, 18 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[4-[3-[4-[[2-[2-[2-(benzotriazol-1-yl)-2-oxoacetyl]-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]benzo[h]quinolin-6-yl]oxypropyl]piperazin-1-yl]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 177168595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).