2-[4,10-bis(carboxymethyl)-7-[1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C32H51N5O10 — CID 126600141

IUPAC2-[4,10-bis(carboxymethyl)-7-[1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCC(C)(C)OC(=O)C(CCCCNC(=O)OCc1ccccc1)N1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C32H51N5O10/c1-32(2,3)47-30(44)26(11-7-8-12-33-31(45)46-24-25-9-5-4-6-10-25)37-19-17-35(22-28(40)41)15-13-34(21-27(38)39)14-16-36(18-20-37)23-29(42)43/h4-6,9-10,26H,7-8,11-24H2,1-3H3,(H,33,45)(H,38,39)(H,40,41)(H,42,43)
InChIKeyKTCACSYSTVEUFQ-UHFFFAOYSA-N
MW665.79 g/mol
LogP1.27
Rot. Bonds15

About 2-[4,10-bis(carboxymethyl)-7-[1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4,10-bis(carboxymethyl)-7-[1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 126600141) has the molecular formula C32H51N5O10 and a molecular weight of 665.79 g/mol. Its IUPAC name is 2-[4,10-bis(carboxymethyl)-7-[1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4,10-bis(carboxymethyl)-7-[1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
PubChem CID126600141
Molecular FormulaC32H51N5O10
Molecular Weight665.79 g/mol
Exact Mass665.36
IUPAC Name2-[4,10-bis(carboxymethyl)-7-[1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCC(C)(C)OC(=O)C(CCCCNC(=O)OCc1ccccc1)N1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C32H51N5O10/c1-32(2,3)47-30(44)26(11-7-8-12-33-31(45)46-24-25-9-5-4-6-10-25)37-19-17-35(22-28(40)41)15-13-34(21-27(38)39)14-16-36(18-20-37)23-29(42)43/h4-6,9-10,26H,7-8,11-24H2,1-3H3,(H,33,45)(H,38,39)(H,40,41)(H,42,43)
InChIKeyKTCACSYSTVEUFQ-UHFFFAOYSA-N
XLogP1.27
TPSA189.49 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.79
LogP ≤ 51.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-[4,10-bis(carboxymethyl)-7-[1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (2S)-2-(2-oxopyrrolidin-1-yl)-6-(phenylmethoxycarbonylamino)hexanoate
CID 59616395
(2R)-6-amino-2-[[(4R)-4-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-oxohexane-1-sulfonic acid;(2R)-2-[[(4R)-4-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-oxo-6-(phenylmethoxycarbonylamino)hexane-1-sulfonic acid
CID 158420982
benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 15286885
tert-butyl 2-(1,3-dioxoisoindol-2-yl)-5-(phenylmethoxycarbonylamino)pentanoate
CID 175431597
tert-butyl (2S)-2-methyl-5-(phenylmethoxycarbonylamino)pentanoate
CID 165151783
tert-butyl (2R)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 71275618
(3R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)heptanoic acid
CID 135375312
5-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-5-oxopentanoic acid
CID 170690385
benzyl 2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 70245619
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 11132998
methyl (2R)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 18396930
2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-[3-[2-[2-[3-(phenylmethoxycarbonylamino)propoxy]ethoxy]ethoxy]propylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 118895151

Frequently Asked Questions

What is the IUPAC name of 2-[4,10-bis(carboxymethyl)-7-[1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The IUPAC name of 2-[4,10-bis(carboxymethyl)-7-[1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 126600141) is 2-[4,10-bis(carboxymethyl)-7-[1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.
What is the SMILES notation for 2-[4,10-bis(carboxymethyl)-7-[1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The canonical SMILES for 2-[4,10-bis(carboxymethyl)-7-[1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is CC(C)(C)OC(=O)C(CCCCNC(=O)OCc1ccccc1)N1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1.
What is the InChIKey of 2-[4,10-bis(carboxymethyl)-7-[1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The InChIKey is KTCACSYSTVEUFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H51N5O10/c1-32(2,3)47-30(44)26(11-7-8-12-33-31(45)46-24-25-9-5-4-6-10-25)37-19-17-35(22-28(40)41)15-13-34(21-27(38)39)14-16-36(18-20-37)23-29(42)43/h4-6,9-10,26H,7-8,11-24H2,1-3H3,(H,33,45)(H,38,39)(H,40,41)(H,42,43).
What are the key properties of 2-[4,10-bis(carboxymethyl)-7-[1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
2-[4,10-bis(carboxymethyl)-7-[1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 665.79 g/mol, XLogP of 1.27, 15 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,10-bis(carboxymethyl)-7-[1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 126600141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).