(2S)-2,6-bis[[2-(4,7,10-trimethyl-1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]hexanoic acid

C32H66N10O4 — CID 59921848

IUPAC(2S)-2,6-bis[[2-(4,7,10-trimethyl-1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]hexanoic acid
SMILESCN1CCN(C)CCN(CC(=O)NCCCC[C@H](NC(=O)CN2CCN(C)CCN(C)CCN(C)CC2)C(=O)O)CCN(C)CC1
InChIInChI=1S/C32H66N10O4/c1-35-11-15-37(3)19-23-41(24-20-38(4)16-12-35)27-30(43)33-10-8-7-9-29(32(45)46)34-31(44)28-42-25-21-39(5)17-13-36(2)14-18-40(6)22-26-42/h29H,7-28H2,1-6H3,(H,33,43)(H,34,44)(H,45,46)/t29-/m0/s1
InChIKeyAGKJOZSXXWLFLL-LJAQVGFWSA-N
MW654.95 g/mol
LogP-1.94
Rot. Bonds11

About (2S)-2,6-bis[[2-(4,7,10-trimethyl-1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]hexanoic acid

(2S)-2,6-bis[[2-(4,7,10-trimethyl-1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]hexanoic acid (PubChem CID 59921848) has the molecular formula C32H66N10O4 and a molecular weight of 654.95 g/mol. Its IUPAC name is (2S)-2,6-bis[[2-(4,7,10-trimethyl-1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2,6-bis[[2-(4,7,10-trimethyl-1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]hexanoic acid
PubChem CID59921848
Molecular FormulaC32H66N10O4
Molecular Weight654.95 g/mol
Exact Mass654.53
IUPAC Name(2S)-2,6-bis[[2-(4,7,10-trimethyl-1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]hexanoic acid
SMILESCN1CCN(C)CCN(CC(=O)NCCCC[C@H](NC(=O)CN2CCN(C)CCN(C)CCN(C)CC2)C(=O)O)CCN(C)CC1
InChIInChI=1S/C32H66N10O4/c1-35-11-15-37(3)19-23-41(24-20-38(4)16-12-35)27-30(43)33-10-8-7-9-29(32(45)46)34-31(44)28-42-25-21-39(5)17-13-36(2)14-18-40(6)22-26-42/h29H,7-28H2,1-6H3,(H,33,43)(H,34,44)(H,45,46)/t29-/m0/s1
InChIKeyAGKJOZSXXWLFLL-LJAQVGFWSA-N
XLogP-1.94
TPSA121.42 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.95
LogP ≤ 5-1.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[(1S)-5-[[8-[[9-[4,7-bis(carboxymethyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]-8-oxononyl]amino]-8-oxooctanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 123981693
(2S)-2-[[(1S)-5-[[8-[[5-[2,6-bis[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoylamino]-5-carboxypentyl]amino]-8-oxooctanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 126688611
bis(N-(2-aminoethyl)-2-(4-methylpiperazin-1-yl)acetamide);methane
CID 157343011
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
N-[3-(dimethylamino)propyl]-2-(4-methylpiperazin-1-yl)acetamide
CID 108995187
(2S)-2-(methylamino)-6-(4-methylpiperazin-1-yl)hexanoic acid
CID 167175161
2-formamido-6-[(2-morpholin-4-ylacetyl)amino]hexanoic acid
CID 157029157
(2R)-2,6-bis[(2-hydroxyacetyl)amino]hexanoic acid
CID 124780506
2-[[1-carboxy-5-[8-[[2-[[2-[[2-[4-[2-[[1-[[1-[[8-[[5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]amino]-8-oxooctyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]octanoylamino]pentyl]carbamoylamino]pentanedioic acid
CID 176590270
2,6-bis(4-oxopentanoylamino)hexanoic acid
CID 59434222
2-[4-(carboxymethyl)-7-[2-(4-methylpentylamino)-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid
CID 155715635
(2R)-2-amino-6-[(2-morpholin-4-ylacetyl)amino]hexanoic acid
CID 157029162

Frequently Asked Questions

What is the IUPAC name of (2S)-2,6-bis[[2-(4,7,10-trimethyl-1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]hexanoic acid?
The IUPAC name of (2S)-2,6-bis[[2-(4,7,10-trimethyl-1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]hexanoic acid (CID 59921848) is (2S)-2,6-bis[[2-(4,7,10-trimethyl-1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-2,6-bis[[2-(4,7,10-trimethyl-1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]hexanoic acid?
The canonical SMILES for (2S)-2,6-bis[[2-(4,7,10-trimethyl-1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]hexanoic acid is CN1CCN(C)CCN(CC(=O)NCCCC[C@H](NC(=O)CN2CCN(C)CCN(C)CCN(C)CC2)C(=O)O)CCN(C)CC1.
What is the InChIKey of (2S)-2,6-bis[[2-(4,7,10-trimethyl-1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]hexanoic acid?
The InChIKey is AGKJOZSXXWLFLL-LJAQVGFWSA-N. The full InChI is InChI=1S/C32H66N10O4/c1-35-11-15-37(3)19-23-41(24-20-38(4)16-12-35)27-30(43)33-10-8-7-9-29(32(45)46)34-31(44)28-42-25-21-39(5)17-13-36(2)14-18-40(6)22-26-42/h29H,7-28H2,1-6H3,(H,33,43)(H,34,44)(H,45,46)/t29-/m0/s1.
What are the key properties of (2S)-2,6-bis[[2-(4,7,10-trimethyl-1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]hexanoic acid?
(2S)-2,6-bis[[2-(4,7,10-trimethyl-1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]hexanoic acid has a molecular weight of 654.95 g/mol, XLogP of -1.94, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,6-bis[[2-(4,7,10-trimethyl-1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]hexanoic acid is sourced from PubChem (CID 59921848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).