2-[4-(carboxymethyl)-7-[2-[[1-[[1-[2-[4-(3,5-dimethyl-4-sulfinophenoxy)butanoylamino]ethylamino]-1-oxo-3-(trihydroxy-λ4-sulfanyl)propan-2-yl]amino]-1-oxo-3-(trihydroxy-λ4-sulfanyl)propan-2-yl]amino]-2-oxoethyl]-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C36H64N8O17S3 — CID 59071744

IUPAC2-[4-(carboxymethyl)-7-[2-[[1-[[1-[2-[4-(3,5-dimethyl-4-sulfinophenoxy)butanoylamino]ethylamino]-1-oxo-3-(trihydroxy-λ4-sulfanyl)propan-2-yl]amino]-1-oxo-3-(trihydroxy-λ4-sulfanyl)propan-2-yl]amino]-2-oxoethyl]-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCCN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)NC(CS(O)(O)O)C(=O)NC(CS(O)(O)O)C(=O)NCCNC(=O)CCCOc2cc(C)c(S(=O)O)c(C)c2)CC1
InChIInChI=1S/C36H64N8O17S3/c1-4-41-9-11-42(13-14-44(22-33(49)50)16-15-43(12-10-41)21-32(47)48)20-31(46)39-29(24-64(58,59)60)36(52)40-28(23-63(55,56)57)35(51)38-8-7-37-30(45)6-5-17-61-27-18-25(2)34(62(53)54)26(3)19-27/h18-19,28-29,55-60H,4-17,20-24H2,1-3H3,(H,37,45)(H,38,51)(H,39,46)(H,40,52)(H,47,48)(H,49,50)(H,53,54)
InChIKeyZFKUZXVFBKQOJV-UHFFFAOYSA-N
MW977.15 g/mol
LogP-0.90
Rot. Bonds24

About 2-[4-(carboxymethyl)-7-[2-[[1-[[1-[2-[4-(3,5-dimethyl-4-sulfinophenoxy)butanoylamino]ethylamino]-1-oxo-3-(trihydroxy-λ4-sulfanyl)propan-2-yl]amino]-1-oxo-3-(trihydroxy-λ4-sulfanyl)propan-2-yl]amino]-2-oxoethyl]-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4-(carboxymethyl)-7-[2-[[1-[[1-[2-[4-(3,5-dimethyl-4-sulfinophenoxy)butanoylamino]ethylamino]-1-oxo-3-(trihydroxy-λ4-sulfanyl)propan-2-yl]amino]-1-oxo-3-(trihydroxy-λ4-sulfanyl)propan-2-yl]amino]-2-oxoethyl]-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 59071744) has the molecular formula C36H64N8O17S3 and a molecular weight of 977.15 g/mol. Its IUPAC name is 2-[4-(carboxymethyl)-7-[2-[[1-[[1-[2-[4-(3,5-dimethyl-4-sulfinophenoxy)butanoylamino]ethylamino]-1-oxo-3-(trihydroxy-λ4-sulfanyl)propan-2-yl]amino]-1-oxo-3-(trihydroxy-λ4-sulfanyl)propan-2-yl]amino]-2-oxoethyl]-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(carboxymethyl)-7-[2-[[1-[[1-[2-[4-(3,5-dimethyl-4-sulfinophenoxy)butanoylamino]ethylamino]-1-oxo-3-(trihydroxy-λ4-sulfanyl)propan-2-yl]amino]-1-oxo-3-(trihydroxy-λ4-sulfanyl)propan-2-yl]amino]-2-oxoethyl]-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
PubChem CID59071744
Molecular FormulaC36H64N8O17S3
Molecular Weight977.15 g/mol
Exact Mass976.36
IUPAC Name2-[4-(carboxymethyl)-7-[2-[[1-[[1-[2-[4-(3,5-dimethyl-4-sulfinophenoxy)butanoylamino]ethylamino]-1-oxo-3-(trihydroxy-λ4-sulfanyl)propan-2-yl]amino]-1-oxo-3-(trihydroxy-λ4-sulfanyl)propan-2-yl]amino]-2-oxoethyl]-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCCN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)NC(CS(O)(O)O)C(=O)NC(CS(O)(O)O)C(=O)NCCNC(=O)CCCOc2cc(C)c(S(=O)O)c(C)c2)CC1
InChIInChI=1S/C36H64N8O17S3/c1-4-41-9-11-42(13-14-44(22-33(49)50)16-15-43(12-10-41)21-32(47)48)20-31(46)39-29(24-64(58,59)60)36(52)40-28(23-63(55,56)57)35(51)38-8-7-37-30(45)6-5-17-61-27-18-25(2)34(62(53)54)26(3)19-27/h18-19,28-29,55-60H,4-17,20-24H2,1-3H3,(H,37,45)(H,38,51)(H,39,46)(H,40,52)(H,47,48)(H,49,50)(H,53,54)
InChIKeyZFKUZXVFBKQOJV-UHFFFAOYSA-N
XLogP-0.90
TPSA371.87 Ų
H-Bond Donors13
H-Bond Acceptors18
Rotatable Bonds24
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500977.15
LogP ≤ 5-0.90
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 2-[4-(carboxymethyl)-7-[2-[[1-[[1-[2-[4-(3,5-dimethyl-4-sulfinophenoxy)butanoylamino]ethylamino]-1-oxo-3-(trihydroxy-λ4-sulfanyl)propan-2-yl]amino]-1-oxo-3-(trihydroxy-λ4-sulfanyl)propan-2-yl]amino]-2-oxoethyl]-10-ethyl-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-(carboxymethyl)-7-[2-[[1-[[1-[2-[4-(3,5-dimethyl-4-sulfinophenoxy)butanoylamino]ethylamino]-1-oxo-3-(trihydroxy-λ4-sulfanyl)propan-2-yl]amino]-1-oxo-3-(trihydroxy-λ4-sulfanyl)propan-2-yl]amino]-2-oxoethyl]-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The IUPAC name of 2-[4-(carboxymethyl)-7-[2-[[1-[[1-[2-[4-(3,5-dimethyl-4-sulfinophenoxy)butanoylamino]ethylamino]-1-oxo-3-(trihydroxy-λ4-sulfanyl)propan-2-yl]amino]-1-oxo-3-(trihydroxy-λ4-sulfanyl)propan-2-yl]amino]-2-oxoethyl]-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 59071744) is 2-[4-(carboxymethyl)-7-[2-[[1-[[1-[2-[4-(3,5-dimethyl-4-sulfinophenoxy)butanoylamino]ethylamino]-1-oxo-3-(trihydroxy-λ4-sulfanyl)propan-2-yl]amino]-1-oxo-3-(trihydroxy-λ4-sulfanyl)propan-2-yl]amino]-2-oxoethyl]-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(carboxymethyl)-7-[2-[[1-[[1-[2-[4-(3,5-dimethyl-4-sulfinophenoxy)butanoylamino]ethylamino]-1-oxo-3-(trihydroxy-λ4-sulfanyl)propan-2-yl]amino]-1-oxo-3-(trihydroxy-λ4-sulfanyl)propan-2-yl]amino]-2-oxoethyl]-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The canonical SMILES for 2-[4-(carboxymethyl)-7-[2-[[1-[[1-[2-[4-(3,5-dimethyl-4-sulfinophenoxy)butanoylamino]ethylamino]-1-oxo-3-(trihydroxy-λ4-sulfanyl)propan-2-yl]amino]-1-oxo-3-(trihydroxy-λ4-sulfanyl)propan-2-yl]amino]-2-oxoethyl]-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is CCN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)NC(CS(O)(O)O)C(=O)NC(CS(O)(O)O)C(=O)NCCNC(=O)CCCOc2cc(C)c(S(=O)O)c(C)c2)CC1.
What is the InChIKey of 2-[4-(carboxymethyl)-7-[2-[[1-[[1-[2-[4-(3,5-dimethyl-4-sulfinophenoxy)butanoylamino]ethylamino]-1-oxo-3-(trihydroxy-λ4-sulfanyl)propan-2-yl]amino]-1-oxo-3-(trihydroxy-λ4-sulfanyl)propan-2-yl]amino]-2-oxoethyl]-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The InChIKey is ZFKUZXVFBKQOJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H64N8O17S3/c1-4-41-9-11-42(13-14-44(22-33(49)50)16-15-43(12-10-41)21-32(47)48)20-31(46)39-29(24-64(58,59)60)36(52)40-28(23-63(55,56)57)35(51)38-8-7-37-30(45)6-5-17-61-27-18-25(2)34(62(53)54)26(3)19-27/h18-19,28-29,55-60H,4-17,20-24H2,1-3H3,(H,37,45)(H,38,51)(H,39,46)(H,40,52)(H,47,48)(H,49,50)(H,53,54).
What are the key properties of 2-[4-(carboxymethyl)-7-[2-[[1-[[1-[2-[4-(3,5-dimethyl-4-sulfinophenoxy)butanoylamino]ethylamino]-1-oxo-3-(trihydroxy-λ4-sulfanyl)propan-2-yl]amino]-1-oxo-3-(trihydroxy-λ4-sulfanyl)propan-2-yl]amino]-2-oxoethyl]-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
2-[4-(carboxymethyl)-7-[2-[[1-[[1-[2-[4-(3,5-dimethyl-4-sulfinophenoxy)butanoylamino]ethylamino]-1-oxo-3-(trihydroxy-λ4-sulfanyl)propan-2-yl]amino]-1-oxo-3-(trihydroxy-λ4-sulfanyl)propan-2-yl]amino]-2-oxoethyl]-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 977.15 g/mol, XLogP of -0.90, 24 rotatable bonds, 13 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(carboxymethyl)-7-[2-[[1-[[1-[2-[4-(3,5-dimethyl-4-sulfinophenoxy)butanoylamino]ethylamino]-1-oxo-3-(trihydroxy-λ4-sulfanyl)propan-2-yl]amino]-1-oxo-3-(trihydroxy-λ4-sulfanyl)propan-2-yl]amino]-2-oxoethyl]-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 59071744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).