2-[4,7-bis(carboxymethyl)-10-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C23H42N4O12 — CID 90834939

IUPAC2-[4,7-bis(carboxymethyl)-10-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCC(CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C23H42N4O12/c1-15(38-23-22(37)21(36)20(35)16(14-28)39-23)10-24-2-4-25(11-17(29)30)6-8-27(13-19(33)34)9-7-26(5-3-24)12-18(31)32/h15-16,20-23,28,35-37H,2-14H2,1H3,(H,29,30)(H,31,32)(H,33,34)/t15?,16-,20+,21+,22-,23-/m1/s1
InChIKeyRPBJYALSSBAJFP-PUMTZMTJSA-N
MW566.61 g/mol
LogP-4.33
Rot. Bonds11

About 2-[4,7-bis(carboxymethyl)-10-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4,7-bis(carboxymethyl)-10-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 90834939) has the molecular formula C23H42N4O12 and a molecular weight of 566.61 g/mol. Its IUPAC name is 2-[4,7-bis(carboxymethyl)-10-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4,7-bis(carboxymethyl)-10-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
PubChem CID90834939
Molecular FormulaC23H42N4O12
Molecular Weight566.61 g/mol
Exact Mass566.28
IUPAC Name2-[4,7-bis(carboxymethyl)-10-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCC(CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C23H42N4O12/c1-15(38-23-22(37)21(36)20(35)16(14-28)39-23)10-24-2-4-25(11-17(29)30)6-8-27(13-19(33)34)9-7-26(5-3-24)12-18(31)32/h15-16,20-23,28,35-37H,2-14H2,1H3,(H,29,30)(H,31,32)(H,33,34)/t15?,16-,20+,21+,22-,23-/m1/s1
InChIKeyRPBJYALSSBAJFP-PUMTZMTJSA-N
XLogP-4.33
TPSA224.24 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500566.61
LogP ≤ 5-4.33
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Analyze 2-[4,7-bis(carboxymethyl)-10-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid with MolForge

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Related Compounds

2-[4,7-bis(carboxymethyl)-10-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 91606961
(2S)-2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid
CID 102024646
(2S)-2-[(4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid
CID 135130488
potassium (2S)-2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoate
CID 102024650
(3S,4S)-2-(hydroxymethyl)-6-(1-hydroxypropan-2-yloxy)oxane-3,4,5-triol
CID 163764243
(3R)-3-[(3R)-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoyl]oxybutanoic acid
CID 100954146
(2R,4S,5R)-2-butan-2-yloxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163679264
(2S,3R)-2-amino-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoic acid
CID 50987407
(2R,3R,4S,5R)-2-(hydroxymethyl)-6-propan-2-yloxyoxane-3,4,5-triol
CID 54363528
(3S,4S,5S)-2-(hydroxymethyl)-6-propan-2-yloxyoxane-3,4,5-triol
CID 58132951
(3S,5S,6S)-2-(hydroxymethyl)-6-propan-2-yloxyoxane-3,4,5-triol
CID 59515148
2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanedioic acid
CID 14484618

Frequently Asked Questions

What is the IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 90834939) is 2-[4,7-bis(carboxymethyl)-10-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.
What is the SMILES notation for 2-[4,7-bis(carboxymethyl)-10-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The canonical SMILES for 2-[4,7-bis(carboxymethyl)-10-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is CC(CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of 2-[4,7-bis(carboxymethyl)-10-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The InChIKey is RPBJYALSSBAJFP-PUMTZMTJSA-N. The full InChI is InChI=1S/C23H42N4O12/c1-15(38-23-22(37)21(36)20(35)16(14-28)39-23)10-24-2-4-25(11-17(29)30)6-8-27(13-19(33)34)9-7-26(5-3-24)12-18(31)32/h15-16,20-23,28,35-37H,2-14H2,1H3,(H,29,30)(H,31,32)(H,33,34)/t15?,16-,20+,21+,22-,23-/m1/s1.
What are the key properties of 2-[4,7-bis(carboxymethyl)-10-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
2-[4,7-bis(carboxymethyl)-10-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 566.61 g/mol, XLogP of -4.33, 11 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,7-bis(carboxymethyl)-10-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 90834939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).