2-[4,7-bis(carboxymethyl)-10-[2-[3-[3-[4-[[3,4-diamino-1-(2,6-dimethoxyphenyl)-4-oxobut-2-enylidene]amino]-3-propan-2-ylphenoxy]propyl-methylamino]propyl-methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C45H69N9O11 — CID 174101403

IUPAC2-[4,7-bis(carboxymethyl)-10-[2-[3-[3-[4-[[3,4-diamino-1-(2,6-dimethoxyphenyl)-4-oxobut-2-enylidene]amino]-3-propan-2-ylphenoxy]propyl-methylamino]propyl-methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCOc1cccc(OC)c1/C(C=C(N)C(N)=O)=N/c1ccc(OCCCN(C)CCCN(C)C(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)cc1C(C)C
InChIInChI=1S/C45H69N9O11/c1-32(2)34-26-33(12-13-36(34)48-37(27-35(46)45(47)62)44-38(63-5)10-7-11-39(44)64-6)65-25-9-15-49(3)14-8-16-50(4)40(55)28-51-17-19-52(29-41(56)57)21-23-54(31-43(60)61)24-22-53(20-18-51)30-42(58)59/h7,10-13,26-27,32H,8-9,14-25,28-31,46H2,1-6H3,(H2,47,62)(H,56,57)(H,58,59)(H,60,61)/b35-27?,48-37+
InChIKeyGKVBFGQWPOZCIX-LKJWKSOTSA-N
MW912.10 g/mol
LogP1.30
Rot. Bonds24

About 2-[4,7-bis(carboxymethyl)-10-[2-[3-[3-[4-[[3,4-diamino-1-(2,6-dimethoxyphenyl)-4-oxobut-2-enylidene]amino]-3-propan-2-ylphenoxy]propyl-methylamino]propyl-methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4,7-bis(carboxymethyl)-10-[2-[3-[3-[4-[[3,4-diamino-1-(2,6-dimethoxyphenyl)-4-oxobut-2-enylidene]amino]-3-propan-2-ylphenoxy]propyl-methylamino]propyl-methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 174101403) has the molecular formula C45H69N9O11 and a molecular weight of 912.10 g/mol. Its IUPAC name is 2-[4,7-bis(carboxymethyl)-10-[2-[3-[3-[4-[[3,4-diamino-1-(2,6-dimethoxyphenyl)-4-oxobut-2-enylidene]amino]-3-propan-2-ylphenoxy]propyl-methylamino]propyl-methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4,7-bis(carboxymethyl)-10-[2-[3-[3-[4-[[3,4-diamino-1-(2,6-dimethoxyphenyl)-4-oxobut-2-enylidene]amino]-3-propan-2-ylphenoxy]propyl-methylamino]propyl-methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
PubChem CID174101403
Molecular FormulaC45H69N9O11
Molecular Weight912.10 g/mol
Exact Mass911.51
IUPAC Name2-[4,7-bis(carboxymethyl)-10-[2-[3-[3-[4-[[3,4-diamino-1-(2,6-dimethoxyphenyl)-4-oxobut-2-enylidene]amino]-3-propan-2-ylphenoxy]propyl-methylamino]propyl-methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCOc1cccc(OC)c1/C(C=C(N)C(N)=O)=N/c1ccc(OCCCN(C)CCCN(C)C(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)cc1C(C)C
InChIInChI=1S/C45H69N9O11/c1-32(2)34-26-33(12-13-36(34)48-37(27-35(46)45(47)62)44-38(63-5)10-7-11-39(44)64-6)65-25-9-15-49(3)14-8-16-50(4)40(55)28-51-17-19-52(29-41(56)57)21-23-54(31-43(60)61)24-22-53(20-18-51)30-42(58)59/h7,10-13,26-27,32H,8-9,14-25,28-31,46H2,1-6H3,(H2,47,62)(H,56,57)(H,58,59)(H,60,61)/b35-27?,48-37+
InChIKeyGKVBFGQWPOZCIX-LKJWKSOTSA-N
XLogP1.30
TPSA257.57 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds24
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500912.10
LogP ≤ 51.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-[3-[3-[4-[[3,4-diamino-1-(2,6-dimethoxyphenyl)-4-oxobut-2-enylidene]amino]-3-propan-2-ylphenoxy]propyl-methylamino]propyl-methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-[3-[3-[4-[[3,4-diamino-1-(2,6-dimethoxyphenyl)-4-oxobut-2-enylidene]amino]-3-propan-2-ylphenoxy]propyl-methylamino]propyl-methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 174101403) is 2-[4,7-bis(carboxymethyl)-10-[2-[3-[3-[4-[[3,4-diamino-1-(2,6-dimethoxyphenyl)-4-oxobut-2-enylidene]amino]-3-propan-2-ylphenoxy]propyl-methylamino]propyl-methylamino]-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-[3-[4-[[3,4-diamino-1-(2,6-dimethoxyphenyl)-4-oxobut-2-enylidene]amino]-3-propan-2-ylphenoxy]propyl-methylamino]propyl-methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The canonical SMILES for 2-[4,7-bis(carboxymethyl)-10-[2-[3-[3-[4-[[3,4-diamino-1-(2,6-dimethoxyphenyl)-4-oxobut-2-enylidene]amino]-3-propan-2-ylphenoxy]propyl-methylamino]propyl-methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is COc1cccc(OC)c1/C(C=C(N)C(N)=O)=N/c1ccc(OCCCN(C)CCCN(C)C(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)cc1C(C)C.
What is the InChIKey of 2-[4,7-bis(carboxymethyl)-10-[2-[3-[3-[4-[[3,4-diamino-1-(2,6-dimethoxyphenyl)-4-oxobut-2-enylidene]amino]-3-propan-2-ylphenoxy]propyl-methylamino]propyl-methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The InChIKey is GKVBFGQWPOZCIX-LKJWKSOTSA-N. The full InChI is InChI=1S/C45H69N9O11/c1-32(2)34-26-33(12-13-36(34)48-37(27-35(46)45(47)62)44-38(63-5)10-7-11-39(44)64-6)65-25-9-15-49(3)14-8-16-50(4)40(55)28-51-17-19-52(29-41(56)57)21-23-54(31-43(60)61)24-22-53(20-18-51)30-42(58)59/h7,10-13,26-27,32H,8-9,14-25,28-31,46H2,1-6H3,(H2,47,62)(H,56,57)(H,58,59)(H,60,61)/b35-27?,48-37+.
What are the key properties of 2-[4,7-bis(carboxymethyl)-10-[2-[3-[3-[4-[[3,4-diamino-1-(2,6-dimethoxyphenyl)-4-oxobut-2-enylidene]amino]-3-propan-2-ylphenoxy]propyl-methylamino]propyl-methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
2-[4,7-bis(carboxymethyl)-10-[2-[3-[3-[4-[[3,4-diamino-1-(2,6-dimethoxyphenyl)-4-oxobut-2-enylidene]amino]-3-propan-2-ylphenoxy]propyl-methylamino]propyl-methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 912.10 g/mol, XLogP of 1.30, 24 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,7-bis(carboxymethyl)-10-[2-[3-[3-[4-[[3,4-diamino-1-(2,6-dimethoxyphenyl)-4-oxobut-2-enylidene]amino]-3-propan-2-ylphenoxy]propyl-methylamino]propyl-methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 174101403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).