2-[4,7-bis(carboxymethyl)-10-[2-[[3-[methyl-[2-[methyl-[2-[methyl-[2-[methyl-[2-[methyl-(3-methyl-2-oxobutyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C37H64N10O13 — CID 177295601

IUPAC2-[4,7-bis(carboxymethyl)-10-[2-[[3-[methyl-[2-[methyl-[2-[methyl-[2-[methyl-[2-[methyl-(3-methyl-2-oxobutyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCC(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CCNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C37H64N10O13/c1-27(2)28(48)18-39(3)31(51)21-41(5)33(53)23-43(7)34(54)22-42(6)32(52)20-40(4)30(50)8-9-38-29(49)19-44-10-12-45(24-35(55)56)14-16-47(26-37(59)60)17-15-46(13-11-44)25-36(57)58/h27H,8-26H2,1-7H3,(H,38,49)(H,55,56)(H,57,58)(H,59,60)
InChIKeyPZMCANPXWGJDEC-UHFFFAOYSA-N
MW856.98 g/mol
LogP-4.51
Rot. Bonds22

About 2-[4,7-bis(carboxymethyl)-10-[2-[[3-[methyl-[2-[methyl-[2-[methyl-[2-[methyl-[2-[methyl-(3-methyl-2-oxobutyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4,7-bis(carboxymethyl)-10-[2-[[3-[methyl-[2-[methyl-[2-[methyl-[2-[methyl-[2-[methyl-(3-methyl-2-oxobutyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 177295601) has the molecular formula C37H64N10O13 and a molecular weight of 856.98 g/mol. Its IUPAC name is 2-[4,7-bis(carboxymethyl)-10-[2-[[3-[methyl-[2-[methyl-[2-[methyl-[2-[methyl-[2-[methyl-(3-methyl-2-oxobutyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4,7-bis(carboxymethyl)-10-[2-[[3-[methyl-[2-[methyl-[2-[methyl-[2-[methyl-[2-[methyl-(3-methyl-2-oxobutyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
PubChem CID177295601
Molecular FormulaC37H64N10O13
Molecular Weight856.98 g/mol
Exact Mass856.47
IUPAC Name2-[4,7-bis(carboxymethyl)-10-[2-[[3-[methyl-[2-[methyl-[2-[methyl-[2-[methyl-[2-[methyl-(3-methyl-2-oxobutyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCC(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CCNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C37H64N10O13/c1-27(2)28(48)18-39(3)31(51)21-41(5)33(53)23-43(7)34(54)22-42(6)32(52)20-40(4)30(50)8-9-38-29(49)19-44-10-12-45(24-35(55)56)14-16-47(26-37(59)60)17-15-46(13-11-44)25-36(57)58/h27H,8-26H2,1-7H3,(H,38,49)(H,55,56)(H,57,58)(H,59,60)
InChIKeyPZMCANPXWGJDEC-UHFFFAOYSA-N
XLogP-4.51
TPSA272.58 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds22
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500856.98
LogP ≤ 5-4.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze 2-[4,7-bis(carboxymethyl)-10-[2-[[3-[methyl-[2-[methyl-[2-[methyl-[2-[methyl-[2-[methyl-(3-methyl-2-oxobutyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]amino]-2-oxoethyl]-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-[4,7-bis(carboxymethyl)-10-[2-[[3-[methyl-[2-[methyl-[2-[methyl-[2-[methyl-[2-[methyl-(3-methyl-2-oxobutyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-[[3-[methyl-[2-[methyl-[2-[methyl-[2-[methyl-[2-[methyl-(3-methyl-2-oxobutyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 177295601) is 2-[4,7-bis(carboxymethyl)-10-[2-[[3-[methyl-[2-[methyl-[2-[methyl-[2-[methyl-[2-[methyl-(3-methyl-2-oxobutyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.
What is the SMILES notation for 2-[4,7-bis(carboxymethyl)-10-[2-[[3-[methyl-[2-[methyl-[2-[methyl-[2-[methyl-[2-[methyl-(3-methyl-2-oxobutyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The canonical SMILES for 2-[4,7-bis(carboxymethyl)-10-[2-[[3-[methyl-[2-[methyl-[2-[methyl-[2-[methyl-[2-[methyl-(3-methyl-2-oxobutyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is CC(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CCNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1.
What is the InChIKey of 2-[4,7-bis(carboxymethyl)-10-[2-[[3-[methyl-[2-[methyl-[2-[methyl-[2-[methyl-[2-[methyl-(3-methyl-2-oxobutyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The InChIKey is PZMCANPXWGJDEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H64N10O13/c1-27(2)28(48)18-39(3)31(51)21-41(5)33(53)23-43(7)34(54)22-42(6)32(52)20-40(4)30(50)8-9-38-29(49)19-44-10-12-45(24-35(55)56)14-16-47(26-37(59)60)17-15-46(13-11-44)25-36(57)58/h27H,8-26H2,1-7H3,(H,38,49)(H,55,56)(H,57,58)(H,59,60).
What are the key properties of 2-[4,7-bis(carboxymethyl)-10-[2-[[3-[methyl-[2-[methyl-[2-[methyl-[2-[methyl-[2-[methyl-(3-methyl-2-oxobutyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
2-[4,7-bis(carboxymethyl)-10-[2-[[3-[methyl-[2-[methyl-[2-[methyl-[2-[methyl-[2-[methyl-(3-methyl-2-oxobutyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 856.98 g/mol, XLogP of -4.51, 22 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,7-bis(carboxymethyl)-10-[2-[[3-[methyl-[2-[methyl-[2-[methyl-[2-[methyl-[2-[methyl-(3-methyl-2-oxobutyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 177295601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).