2-[4-[5-[3-[2-(5-aminopentylamino)-2-oxoethyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]-2-oxopentyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C30H51N7O10S — CID 123513831

IUPAC2-[4-[5-[3-[2-(5-aminopentylamino)-2-oxoethyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]-2-oxopentyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESNCCCCCNC(=O)CSc1cc(O)n(CCCC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)c1O
InChIInChI=1S/C30H51N7O10S/c31-6-2-1-3-7-32-25(39)22-48-24-17-26(40)37(30(24)47)8-4-5-23(38)18-33-9-11-34(19-27(41)42)13-15-36(21-29(45)46)16-14-35(12-10-33)20-28(43)44/h17,40,47H,1-16,18-22,31H2,(H,32,39)(H,41,42)(H,43,44)(H,45,46)
InChIKeyIUYDMTHIGQUCAW-UHFFFAOYSA-N
MW701.84 g/mol
LogP-0.94
Rot. Bonds20

About 2-[4-[5-[3-[2-(5-aminopentylamino)-2-oxoethyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]-2-oxopentyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4-[5-[3-[2-(5-aminopentylamino)-2-oxoethyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]-2-oxopentyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 123513831) has the molecular formula C30H51N7O10S and a molecular weight of 701.84 g/mol. Its IUPAC name is 2-[4-[5-[3-[2-(5-aminopentylamino)-2-oxoethyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]-2-oxopentyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[5-[3-[2-(5-aminopentylamino)-2-oxoethyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]-2-oxopentyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
PubChem CID123513831
Molecular FormulaC30H51N7O10S
Molecular Weight701.84 g/mol
Exact Mass701.34
IUPAC Name2-[4-[5-[3-[2-(5-aminopentylamino)-2-oxoethyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]-2-oxopentyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESNCCCCCNC(=O)CSc1cc(O)n(CCCC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)c1O
InChIInChI=1S/C30H51N7O10S/c31-6-2-1-3-7-32-25(39)22-48-24-17-26(40)37(30(24)47)8-4-5-23(38)18-33-9-11-34(19-27(41)42)13-15-36(21-29(45)46)16-14-35(12-10-33)20-28(43)44/h17,40,47H,1-16,18-22,31H2,(H,32,39)(H,41,42)(H,43,44)(H,45,46)
InChIKeyIUYDMTHIGQUCAW-UHFFFAOYSA-N
XLogP-0.94
TPSA242.44 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500701.84
LogP ≤ 5-0.94
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 2-[4-[5-[3-[2-(5-aminopentylamino)-2-oxoethyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]-2-oxopentyl]-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-[5-[3-[2-(5-aminopentylamino)-2-oxoethyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]-2-oxopentyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The IUPAC name of 2-[4-[5-[3-[2-(5-aminopentylamino)-2-oxoethyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]-2-oxopentyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 123513831) is 2-[4-[5-[3-[2-(5-aminopentylamino)-2-oxoethyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]-2-oxopentyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[5-[3-[2-(5-aminopentylamino)-2-oxoethyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]-2-oxopentyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The canonical SMILES for 2-[4-[5-[3-[2-(5-aminopentylamino)-2-oxoethyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]-2-oxopentyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is NCCCCCNC(=O)CSc1cc(O)n(CCCC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)c1O.
What is the InChIKey of 2-[4-[5-[3-[2-(5-aminopentylamino)-2-oxoethyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]-2-oxopentyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The InChIKey is IUYDMTHIGQUCAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H51N7O10S/c31-6-2-1-3-7-32-25(39)22-48-24-17-26(40)37(30(24)47)8-4-5-23(38)18-33-9-11-34(19-27(41)42)13-15-36(21-29(45)46)16-14-35(12-10-33)20-28(43)44/h17,40,47H,1-16,18-22,31H2,(H,32,39)(H,41,42)(H,43,44)(H,45,46).
What are the key properties of 2-[4-[5-[3-[2-(5-aminopentylamino)-2-oxoethyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]-2-oxopentyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
2-[4-[5-[3-[2-(5-aminopentylamino)-2-oxoethyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]-2-oxopentyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 701.84 g/mol, XLogP of -0.94, 20 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-[3-[2-(5-aminopentylamino)-2-oxoethyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]-2-oxopentyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 123513831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).