5-[4,8-bis[4-[bis(carboxymethyl)amino]-4-carboxybutanoyl]-11-(3-carboxypropanoyl)-1,4,8,11-tetrazacyclotetradec-1-yl]-2-[carboxymethyl(2-oxopropyl)amino]-5-oxopentanoic acid

C42H63N7O23 — CID 126722884

IUPAC5-[4,8-bis[4-[bis(carboxymethyl)amino]-4-carboxybutanoyl]-11-(3-carboxypropanoyl)-1,4,8,11-tetrazacyclotetradec-1-yl]-2-[carboxymethyl(2-oxopropyl)amino]-5-oxopentanoic acid
SMILESCC(=O)CN(CC(=O)O)C(CCC(=O)N1CCCN(C(=O)CCC(=O)O)CCN(C(=O)CCC(C(=O)O)N(CC(=O)O)CC(=O)O)CCCN(C(=O)CCC(C(=O)O)N(CC(=O)O)CC(=O)O)CC1)C(=O)O
InChIInChI=1S/C42H63N7O23/c1-26(50)20-47(21-35(57)58)27(40(67)68)4-7-30(51)43-14-3-15-46(33(54)10-11-34(55)56)19-18-45(32(53)9-6-29(42(71)72)49(24-38(63)64)25-39(65)66)13-2-12-44(17-16-43)31(52)8-5-28(41(69)70)48(22-36(59)60)23-37(61)62/h27-29H,2-25H2,1H3,(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,65,66)(H,67,68)(H,69,70)(H,71,72)
InChIKeyXTCBLCKZKXKQCC-UHFFFAOYSA-N
MW1033.99 g/mol
LogP-3.42
Rot. Bonds30

About 5-[4,8-bis[4-[bis(carboxymethyl)amino]-4-carboxybutanoyl]-11-(3-carboxypropanoyl)-1,4,8,11-tetrazacyclotetradec-1-yl]-2-[carboxymethyl(2-oxopropyl)amino]-5-oxopentanoic acid

5-[4,8-bis[4-[bis(carboxymethyl)amino]-4-carboxybutanoyl]-11-(3-carboxypropanoyl)-1,4,8,11-tetrazacyclotetradec-1-yl]-2-[carboxymethyl(2-oxopropyl)amino]-5-oxopentanoic acid (PubChem CID 126722884) has the molecular formula C42H63N7O23 and a molecular weight of 1033.99 g/mol. Its IUPAC name is 5-[4,8-bis[4-[bis(carboxymethyl)amino]-4-carboxybutanoyl]-11-(3-carboxypropanoyl)-1,4,8,11-tetrazacyclotetradec-1-yl]-2-[carboxymethyl(2-oxopropyl)amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[4,8-bis[4-[bis(carboxymethyl)amino]-4-carboxybutanoyl]-11-(3-carboxypropanoyl)-1,4,8,11-tetrazacyclotetradec-1-yl]-2-[carboxymethyl(2-oxopropyl)amino]-5-oxopentanoic acid
PubChem CID126722884
Molecular FormulaC42H63N7O23
Molecular Weight1033.99 g/mol
Exact Mass1033.40
IUPAC Name5-[4,8-bis[4-[bis(carboxymethyl)amino]-4-carboxybutanoyl]-11-(3-carboxypropanoyl)-1,4,8,11-tetrazacyclotetradec-1-yl]-2-[carboxymethyl(2-oxopropyl)amino]-5-oxopentanoic acid
SMILESCC(=O)CN(CC(=O)O)C(CCC(=O)N1CCCN(C(=O)CCC(=O)O)CCN(C(=O)CCC(C(=O)O)N(CC(=O)O)CC(=O)O)CCCN(C(=O)CCC(C(=O)O)N(CC(=O)O)CC(=O)O)CC1)C(=O)O
InChIInChI=1S/C42H63N7O23/c1-26(50)20-47(21-35(57)58)27(40(67)68)4-7-30(51)43-14-3-15-46(33(54)10-11-34(55)56)19-18-45(32(53)9-6-29(42(71)72)49(24-38(63)64)25-39(65)66)13-2-12-44(17-16-43)31(52)8-5-28(41(69)70)48(22-36(59)60)23-37(61)62/h27-29H,2-25H2,1H3,(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,65,66)(H,67,68)(H,69,70)(H,71,72)
InChIKeyXTCBLCKZKXKQCC-UHFFFAOYSA-N
XLogP-3.42
TPSA443.73 Ų
H-Bond Donors9
H-Bond Acceptors17
Rotatable Bonds30
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001033.99
LogP ≤ 5-3.42
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1017

Analyze 5-[4,8-bis[4-[bis(carboxymethyl)amino]-4-carboxybutanoyl]-11-(3-carboxypropanoyl)-1,4,8,11-tetrazacyclotetradec-1-yl]-2-[carboxymethyl(2-oxopropyl)amino]-5-oxopentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4,8-bis[4-[bis(carboxymethyl)amino]-4-carboxybutanoyl]-11-(3-carboxypropanoyl)-1,4,8,11-tetrazacyclotetradec-1-yl]-2-[carboxymethyl(2-oxopropyl)amino]-5-oxopentanoic acid?
The IUPAC name of 5-[4,8-bis[4-[bis(carboxymethyl)amino]-4-carboxybutanoyl]-11-(3-carboxypropanoyl)-1,4,8,11-tetrazacyclotetradec-1-yl]-2-[carboxymethyl(2-oxopropyl)amino]-5-oxopentanoic acid (CID 126722884) is 5-[4,8-bis[4-[bis(carboxymethyl)amino]-4-carboxybutanoyl]-11-(3-carboxypropanoyl)-1,4,8,11-tetrazacyclotetradec-1-yl]-2-[carboxymethyl(2-oxopropyl)amino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[4,8-bis[4-[bis(carboxymethyl)amino]-4-carboxybutanoyl]-11-(3-carboxypropanoyl)-1,4,8,11-tetrazacyclotetradec-1-yl]-2-[carboxymethyl(2-oxopropyl)amino]-5-oxopentanoic acid?
The canonical SMILES for 5-[4,8-bis[4-[bis(carboxymethyl)amino]-4-carboxybutanoyl]-11-(3-carboxypropanoyl)-1,4,8,11-tetrazacyclotetradec-1-yl]-2-[carboxymethyl(2-oxopropyl)amino]-5-oxopentanoic acid is CC(=O)CN(CC(=O)O)C(CCC(=O)N1CCCN(C(=O)CCC(=O)O)CCN(C(=O)CCC(C(=O)O)N(CC(=O)O)CC(=O)O)CCCN(C(=O)CCC(C(=O)O)N(CC(=O)O)CC(=O)O)CC1)C(=O)O.
What is the InChIKey of 5-[4,8-bis[4-[bis(carboxymethyl)amino]-4-carboxybutanoyl]-11-(3-carboxypropanoyl)-1,4,8,11-tetrazacyclotetradec-1-yl]-2-[carboxymethyl(2-oxopropyl)amino]-5-oxopentanoic acid?
The InChIKey is XTCBLCKZKXKQCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H63N7O23/c1-26(50)20-47(21-35(57)58)27(40(67)68)4-7-30(51)43-14-3-15-46(33(54)10-11-34(55)56)19-18-45(32(53)9-6-29(42(71)72)49(24-38(63)64)25-39(65)66)13-2-12-44(17-16-43)31(52)8-5-28(41(69)70)48(22-36(59)60)23-37(61)62/h27-29H,2-25H2,1H3,(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,65,66)(H,67,68)(H,69,70)(H,71,72).
What are the key properties of 5-[4,8-bis[4-[bis(carboxymethyl)amino]-4-carboxybutanoyl]-11-(3-carboxypropanoyl)-1,4,8,11-tetrazacyclotetradec-1-yl]-2-[carboxymethyl(2-oxopropyl)amino]-5-oxopentanoic acid?
5-[4,8-bis[4-[bis(carboxymethyl)amino]-4-carboxybutanoyl]-11-(3-carboxypropanoyl)-1,4,8,11-tetrazacyclotetradec-1-yl]-2-[carboxymethyl(2-oxopropyl)amino]-5-oxopentanoic acid has a molecular weight of 1033.99 g/mol, XLogP of -3.42, 30 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4,8-bis[4-[bis(carboxymethyl)amino]-4-carboxybutanoyl]-11-(3-carboxypropanoyl)-1,4,8,11-tetrazacyclotetradec-1-yl]-2-[carboxymethyl(2-oxopropyl)amino]-5-oxopentanoic acid is sourced from PubChem (CID 126722884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).