(2R)-2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-[4-[4-[[4-[[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]amino]-4-oxobutanoyl]piperazin-1-yl]-5-oxopentanoic acid

C39H51F2N9O11 — CID 174316669

IUPAC(2R)-2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-[4-[4-[[4-[[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]amino]-4-oxobutanoyl]piperazin-1-yl]-5-oxopentanoic acid
SMILESO=C(O)CN1CCN(CC(=O)O)CCN([C@H](CCC(=O)N2CCN(C(=O)CCC(=O)Nc3ccc4nccc(C(=O)NCC(=O)N5CCC(F)(F)C5)c4c3)CC2)C(=O)O)CC1
InChIInChI=1S/C39H51F2N9O11/c40-39(41)8-10-50(25-39)34(54)22-43-37(59)27-7-9-42-29-2-1-26(21-28(27)29)44-31(51)4-6-33(53)49-19-17-48(18-20-49)32(52)5-3-30(38(60)61)47-15-13-45(23-35(55)56)11-12-46(14-16-47)24-36(57)58/h1-2,7,9,21,30H,3-6,8,10-20,22-25H2,(H,43,59)(H,44,51)(H,55,56)(H,57,58)(H,60,61)/t30-/m1/s1
InChIKeyKJEOTWIEPOOSNO-SSEXGKCCSA-N
MW859.88 g/mol
LogP-0.46
Rot. Bonds16

About (2R)-2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-[4-[4-[[4-[[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]amino]-4-oxobutanoyl]piperazin-1-yl]-5-oxopentanoic acid

(2R)-2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-[4-[4-[[4-[[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]amino]-4-oxobutanoyl]piperazin-1-yl]-5-oxopentanoic acid (PubChem CID 174316669) has the molecular formula C39H51F2N9O11 and a molecular weight of 859.88 g/mol. Its IUPAC name is (2R)-2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-[4-[4-[[4-[[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]amino]-4-oxobutanoyl]piperazin-1-yl]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2R)-2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-[4-[4-[[4-[[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]amino]-4-oxobutanoyl]piperazin-1-yl]-5-oxopentanoic acid
PubChem CID174316669
Molecular FormulaC39H51F2N9O11
Molecular Weight859.88 g/mol
Exact Mass859.37
IUPAC Name(2R)-2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-[4-[4-[[4-[[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]amino]-4-oxobutanoyl]piperazin-1-yl]-5-oxopentanoic acid
SMILESO=C(O)CN1CCN(CC(=O)O)CCN([C@H](CCC(=O)N2CCN(C(=O)CCC(=O)Nc3ccc4nccc(C(=O)NCC(=O)N5CCC(F)(F)C5)c4c3)CC2)C(=O)O)CC1
InChIInChI=1S/C39H51F2N9O11/c40-39(41)8-10-50(25-39)34(54)22-43-37(59)27-7-9-42-29-2-1-26(21-28(27)29)44-31(51)4-6-33(53)49-19-17-48(18-20-49)32(52)5-3-30(38(60)61)47-15-13-45(23-35(55)56)11-12-46(14-16-47)24-36(57)58/h1-2,7,9,21,30H,3-6,8,10-20,22-25H2,(H,43,59)(H,44,51)(H,55,56)(H,57,58)(H,60,61)/t30-/m1/s1
InChIKeyKJEOTWIEPOOSNO-SSEXGKCCSA-N
XLogP-0.46
TPSA253.64 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500859.88
LogP ≤ 5-0.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze (2R)-2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-[4-[4-[[4-[[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]amino]-4-oxobutanoyl]piperazin-1-yl]-5-oxopentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-[4-[4-[[4-[[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]amino]-4-oxobutanoyl]piperazin-1-yl]-5-oxopentanoic acid?
The IUPAC name of (2R)-2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-[4-[4-[[4-[[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]amino]-4-oxobutanoyl]piperazin-1-yl]-5-oxopentanoic acid (CID 174316669) is (2R)-2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-[4-[4-[[4-[[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]amino]-4-oxobutanoyl]piperazin-1-yl]-5-oxopentanoic acid.
What is the SMILES notation for (2R)-2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-[4-[4-[[4-[[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]amino]-4-oxobutanoyl]piperazin-1-yl]-5-oxopentanoic acid?
The canonical SMILES for (2R)-2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-[4-[4-[[4-[[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]amino]-4-oxobutanoyl]piperazin-1-yl]-5-oxopentanoic acid is O=C(O)CN1CCN(CC(=O)O)CCN([C@H](CCC(=O)N2CCN(C(=O)CCC(=O)Nc3ccc4nccc(C(=O)NCC(=O)N5CCC(F)(F)C5)c4c3)CC2)C(=O)O)CC1.
What is the InChIKey of (2R)-2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-[4-[4-[[4-[[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]amino]-4-oxobutanoyl]piperazin-1-yl]-5-oxopentanoic acid?
The InChIKey is KJEOTWIEPOOSNO-SSEXGKCCSA-N. The full InChI is InChI=1S/C39H51F2N9O11/c40-39(41)8-10-50(25-39)34(54)22-43-37(59)27-7-9-42-29-2-1-26(21-28(27)29)44-31(51)4-6-33(53)49-19-17-48(18-20-49)32(52)5-3-30(38(60)61)47-15-13-45(23-35(55)56)11-12-46(14-16-47)24-36(57)58/h1-2,7,9,21,30H,3-6,8,10-20,22-25H2,(H,43,59)(H,44,51)(H,55,56)(H,57,58)(H,60,61)/t30-/m1/s1.
What are the key properties of (2R)-2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-[4-[4-[[4-[[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]amino]-4-oxobutanoyl]piperazin-1-yl]-5-oxopentanoic acid?
(2R)-2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-[4-[4-[[4-[[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]amino]-4-oxobutanoyl]piperazin-1-yl]-5-oxopentanoic acid has a molecular weight of 859.88 g/mol, XLogP of -0.46, 16 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-[4-[4-[[4-[[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]amino]-4-oxobutanoyl]piperazin-1-yl]-5-oxopentanoic acid is sourced from PubChem (CID 174316669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).