2-[4-[2-[2-[3-[6-(5-aminopentylamino)-6-oxohexyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]ethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C33H58N8O10S — CID 123704197

IUPAC2-[4-[2-[2-[3-[6-(5-aminopentylamino)-6-oxohexyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]ethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESNCCCCCNC(=O)CCCCCSc1cc(O)n(CCNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)c1O
InChIInChI=1S/C33H58N8O10S/c34-8-4-2-5-9-35-27(42)7-3-1-6-20-52-26-21-29(44)41(33(26)51)11-10-36-28(43)22-37-12-14-38(23-30(45)46)16-18-40(25-32(49)50)19-17-39(15-13-37)24-31(47)48/h21,44,51H,1-20,22-25,34H2,(H,35,42)(H,36,43)(H,45,46)(H,47,48)(H,49,50)
InChIKeyYKHMZDGRRUDDJV-UHFFFAOYSA-N
MW758.94 g/mol
LogP-0.61
Rot. Bonds23

About 2-[4-[2-[2-[3-[6-(5-aminopentylamino)-6-oxohexyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]ethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4-[2-[2-[3-[6-(5-aminopentylamino)-6-oxohexyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]ethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 123704197) has the molecular formula C33H58N8O10S and a molecular weight of 758.94 g/mol. Its IUPAC name is 2-[4-[2-[2-[3-[6-(5-aminopentylamino)-6-oxohexyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]ethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-[2-[3-[6-(5-aminopentylamino)-6-oxohexyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]ethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
PubChem CID123704197
Molecular FormulaC33H58N8O10S
Molecular Weight758.94 g/mol
Exact Mass758.40
IUPAC Name2-[4-[2-[2-[3-[6-(5-aminopentylamino)-6-oxohexyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]ethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESNCCCCCNC(=O)CCCCCSc1cc(O)n(CCNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)c1O
InChIInChI=1S/C33H58N8O10S/c34-8-4-2-5-9-35-27(42)7-3-1-6-20-52-26-21-29(44)41(33(26)51)11-10-36-28(43)22-37-12-14-38(23-30(45)46)16-18-40(25-32(49)50)19-17-39(15-13-37)24-31(47)48/h21,44,51H,1-20,22-25,34H2,(H,35,42)(H,36,43)(H,45,46)(H,47,48)(H,49,50)
InChIKeyYKHMZDGRRUDDJV-UHFFFAOYSA-N
XLogP-0.61
TPSA254.47 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds23
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500758.94
LogP ≤ 5-0.61
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 2-[4-[2-[2-[3-[6-(5-aminopentylamino)-6-oxohexyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]ethylamino]-2-oxoethyl]-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-[2-[2-[3-[6-(5-aminopentylamino)-6-oxohexyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]ethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The IUPAC name of 2-[4-[2-[2-[3-[6-(5-aminopentylamino)-6-oxohexyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]ethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 123704197) is 2-[4-[2-[2-[3-[6-(5-aminopentylamino)-6-oxohexyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]ethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[2-[2-[3-[6-(5-aminopentylamino)-6-oxohexyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]ethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The canonical SMILES for 2-[4-[2-[2-[3-[6-(5-aminopentylamino)-6-oxohexyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]ethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is NCCCCCNC(=O)CCCCCSc1cc(O)n(CCNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)c1O.
What is the InChIKey of 2-[4-[2-[2-[3-[6-(5-aminopentylamino)-6-oxohexyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]ethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The InChIKey is YKHMZDGRRUDDJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H58N8O10S/c34-8-4-2-5-9-35-27(42)7-3-1-6-20-52-26-21-29(44)41(33(26)51)11-10-36-28(43)22-37-12-14-38(23-30(45)46)16-18-40(25-32(49)50)19-17-39(15-13-37)24-31(47)48/h21,44,51H,1-20,22-25,34H2,(H,35,42)(H,36,43)(H,45,46)(H,47,48)(H,49,50).
What are the key properties of 2-[4-[2-[2-[3-[6-(5-aminopentylamino)-6-oxohexyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]ethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
2-[4-[2-[2-[3-[6-(5-aminopentylamino)-6-oxohexyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]ethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 758.94 g/mol, XLogP of -0.61, 23 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[2-[3-[6-(5-aminopentylamino)-6-oxohexyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]ethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 123704197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).