2-[4-[2-[[(5S)-6-amino-5-[[4-[3-[2-[2-(4-aminobutoxy)ethoxy]ethoxy]propylamino]-4-oxobutanoyl]amino]-6-oxohexyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C37H69N9O13 — CID 170257166

IUPAC2-[4-[2-[[(5S)-6-amino-5-[[4-[3-[2-[2-(4-aminobutoxy)ethoxy]ethoxy]propylamino]-4-oxobutanoyl]amino]-6-oxohexyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESNCCCCOCCOCCOCCCNC(=O)CCC(=O)N[C@@H](CCCCNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(N)=O
InChIInChI=1S/C37H69N9O13/c38-9-2-4-20-57-22-24-59-25-23-58-21-5-11-40-31(47)7-8-32(48)42-30(37(39)56)6-1-3-10-41-33(49)26-43-12-14-44(27-34(50)51)16-18-46(29-36(54)55)19-17-45(15-13-43)28-35(52)53/h30H,1-29,38H2,(H2,39,56)(H,40,47)(H,41,49)(H,42,48)(H,50,51)(H,52,53)(H,54,55)/t30-/m0/s1
InChIKeyFSIUFFKCZYIQEB-PMERELPUSA-N
MW848.01 g/mol
LogP-3.21
Rot. Bonds32

About 2-[4-[2-[[(5S)-6-amino-5-[[4-[3-[2-[2-(4-aminobutoxy)ethoxy]ethoxy]propylamino]-4-oxobutanoyl]amino]-6-oxohexyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4-[2-[[(5S)-6-amino-5-[[4-[3-[2-[2-(4-aminobutoxy)ethoxy]ethoxy]propylamino]-4-oxobutanoyl]amino]-6-oxohexyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 170257166) has the molecular formula C37H69N9O13 and a molecular weight of 848.01 g/mol. Its IUPAC name is 2-[4-[2-[[(5S)-6-amino-5-[[4-[3-[2-[2-(4-aminobutoxy)ethoxy]ethoxy]propylamino]-4-oxobutanoyl]amino]-6-oxohexyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-[[(5S)-6-amino-5-[[4-[3-[2-[2-(4-aminobutoxy)ethoxy]ethoxy]propylamino]-4-oxobutanoyl]amino]-6-oxohexyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
PubChem CID170257166
Molecular FormulaC37H69N9O13
Molecular Weight848.01 g/mol
Exact Mass847.50
IUPAC Name2-[4-[2-[[(5S)-6-amino-5-[[4-[3-[2-[2-(4-aminobutoxy)ethoxy]ethoxy]propylamino]-4-oxobutanoyl]amino]-6-oxohexyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESNCCCCOCCOCCOCCCNC(=O)CCC(=O)N[C@@H](CCCCNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(N)=O
InChIInChI=1S/C37H69N9O13/c38-9-2-4-20-57-22-24-59-25-23-58-21-5-11-40-31(47)7-8-32(48)42-30(37(39)56)6-1-3-10-41-33(49)26-43-12-14-44(27-34(50)51)16-18-46(29-36(54)55)19-17-45(15-13-43)28-35(52)53/h30H,1-29,38H2,(H2,39,56)(H,40,47)(H,41,49)(H,42,48)(H,50,51)(H,52,53)(H,54,55)/t30-/m0/s1
InChIKeyFSIUFFKCZYIQEB-PMERELPUSA-N
XLogP-3.21
TPSA308.96 Ų
H-Bond Donors8
H-Bond Acceptors15
Rotatable Bonds32
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500848.01
LogP ≤ 5-3.21
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 2-[4-[2-[[(5S)-6-amino-5-[[4-[3-[2-[2-(4-aminobutoxy)ethoxy]ethoxy]propylamino]-4-oxobutanoyl]amino]-6-oxohexyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid with MolForge

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Related Compounds

2-[4-[2-[3-[2-[2-[3-[[4-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 170255513
2-[7-(carboxymethyl)-4-ethyl-10-[2-[2-[2-[2-[2-[3-[[5-(methylamino)-6-oxoheptyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 176567848
2-[[2-oxo-2-[3-[2-[2-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]ethyl]amino]acetic acid
CID 177035736
2-[[2-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propanoylamino]-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]-6-[[2-[4-(2-methylpropyl)phenyl]acetyl]amino]hexanoic acid
CID 175998877
CID 73053592
CID 73053592
4-[[7-[4-[6-amino-2-(3-carboxypropylamino)hexanoyl]piperazin-1-yl]-6-(3-carboxypropanoylamino)-7-oxoheptyl]amino]-4-oxobutanoic acid
CID 176682005
2-[4,7-bis(carboxymethyl)-10-[2-[[(3R)-7-(hexadecanoylamino)-2-oxoheptan-3-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 175625360
2-[7-[2-[2-[2-[[4-(butylamino)-4-oxobutanoyl]amino]ethoxy]ethylamino]-2-oxoethyl]-4-(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 177166998
7-(carboxymethyl)-10-[2-[3-[2-[2-[3-(methylamino)propoxy]ethoxy]ethoxy]propylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododecane-1,4-dicarboxylic acid
CID 59078133
2-[4-[2-[(6-amino-6-oxohexyl)amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 134493029
2-[4-[2-[[2-(4-aminobutylamino)-2-oxoethyl]amino]-2-oxoethyl]-7-(3-methyl-2-oxobutyl)-1,4,7-triazonan-1-yl]acetic acid
CID 171804569
11-amino-4-[[5-[3-[2-[2-[2-[2,6-bis[2,6-bis[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoylamino]hexanoylamino]ethoxy]ethoxy]ethoxy]propanoylamino]-2-(3-carbamimidamidopropyl)-4-oxo-6-sulfanylhexanoyl]amino]-7-(1-carboxyethylcarbamoyl)-5-oxoundecanoic acid
CID 159497489

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[(5S)-6-amino-5-[[4-[3-[2-[2-(4-aminobutoxy)ethoxy]ethoxy]propylamino]-4-oxobutanoyl]amino]-6-oxohexyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The IUPAC name of 2-[4-[2-[[(5S)-6-amino-5-[[4-[3-[2-[2-(4-aminobutoxy)ethoxy]ethoxy]propylamino]-4-oxobutanoyl]amino]-6-oxohexyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 170257166) is 2-[4-[2-[[(5S)-6-amino-5-[[4-[3-[2-[2-(4-aminobutoxy)ethoxy]ethoxy]propylamino]-4-oxobutanoyl]amino]-6-oxohexyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[2-[[(5S)-6-amino-5-[[4-[3-[2-[2-(4-aminobutoxy)ethoxy]ethoxy]propylamino]-4-oxobutanoyl]amino]-6-oxohexyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The canonical SMILES for 2-[4-[2-[[(5S)-6-amino-5-[[4-[3-[2-[2-(4-aminobutoxy)ethoxy]ethoxy]propylamino]-4-oxobutanoyl]amino]-6-oxohexyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is NCCCCOCCOCCOCCCNC(=O)CCC(=O)N[C@@H](CCCCNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(N)=O.
What is the InChIKey of 2-[4-[2-[[(5S)-6-amino-5-[[4-[3-[2-[2-(4-aminobutoxy)ethoxy]ethoxy]propylamino]-4-oxobutanoyl]amino]-6-oxohexyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The InChIKey is FSIUFFKCZYIQEB-PMERELPUSA-N. The full InChI is InChI=1S/C37H69N9O13/c38-9-2-4-20-57-22-24-59-25-23-58-21-5-11-40-31(47)7-8-32(48)42-30(37(39)56)6-1-3-10-41-33(49)26-43-12-14-44(27-34(50)51)16-18-46(29-36(54)55)19-17-45(15-13-43)28-35(52)53/h30H,1-29,38H2,(H2,39,56)(H,40,47)(H,41,49)(H,42,48)(H,50,51)(H,52,53)(H,54,55)/t30-/m0/s1.
What are the key properties of 2-[4-[2-[[(5S)-6-amino-5-[[4-[3-[2-[2-(4-aminobutoxy)ethoxy]ethoxy]propylamino]-4-oxobutanoyl]amino]-6-oxohexyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
2-[4-[2-[[(5S)-6-amino-5-[[4-[3-[2-[2-(4-aminobutoxy)ethoxy]ethoxy]propylamino]-4-oxobutanoyl]amino]-6-oxohexyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 848.01 g/mol, XLogP of -3.21, 32 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[[(5S)-6-amino-5-[[4-[3-[2-[2-(4-aminobutoxy)ethoxy]ethoxy]propylamino]-4-oxobutanoyl]amino]-6-oxohexyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 170257166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).