(2S,3S,4S)-4-acetyloxy-3-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]pyrrolidine-1,2-dicarboxylic acid

C25H41N5O12 — CID 155433257

IUPAC(2S,3S,4S)-4-acetyloxy-3-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]pyrrolidine-1,2-dicarboxylic acid
SMILESCOC(=O)CN1CCN(CC(=O)OC)CCN([C@@H]2[C@@H](OC(C)=O)CN(C(=O)O)[C@@H]2C(=O)O)CCN(CC(=O)OC)CC1
InChIInChI=1S/C25H41N5O12/c1-17(31)42-18-13-30(25(37)38)23(24(35)36)22(18)29-11-9-27(15-20(33)40-3)7-5-26(14-19(32)39-2)6-8-28(10-12-29)16-21(34)41-4/h18,22-23H,5-16H2,1-4H3,(H,35,36)(H,37,38)/t18-,22+,23-/m0/s1
InChIKeyHLLNFEZJLWIKTA-NMNUPHIUSA-N
MW603.63 g/mol
LogP-2.53
Rot. Bonds9

About (2S,3S,4S)-4-acetyloxy-3-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]pyrrolidine-1,2-dicarboxylic acid

(2S,3S,4S)-4-acetyloxy-3-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]pyrrolidine-1,2-dicarboxylic acid (PubChem CID 155433257) has the molecular formula C25H41N5O12 and a molecular weight of 603.63 g/mol. Its IUPAC name is (2S,3S,4S)-4-acetyloxy-3-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]pyrrolidine-1,2-dicarboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S)-4-acetyloxy-3-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]pyrrolidine-1,2-dicarboxylic acid
PubChem CID155433257
Molecular FormulaC25H41N5O12
Molecular Weight603.63 g/mol
Exact Mass603.28
IUPAC Name(2S,3S,4S)-4-acetyloxy-3-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]pyrrolidine-1,2-dicarboxylic acid
SMILESCOC(=O)CN1CCN(CC(=O)OC)CCN([C@@H]2[C@@H](OC(C)=O)CN(C(=O)O)[C@@H]2C(=O)O)CCN(CC(=O)OC)CC1
InChIInChI=1S/C25H41N5O12/c1-17(31)42-18-13-30(25(37)38)23(24(35)36)22(18)29-11-9-27(15-20(33)40-3)7-5-26(14-19(32)39-2)6-8-28(10-12-29)16-21(34)41-4/h18,22-23H,5-16H2,1-4H3,(H,35,36)(H,37,38)/t18-,22+,23-/m0/s1
InChIKeyHLLNFEZJLWIKTA-NMNUPHIUSA-N
XLogP-2.53
TPSA196.00 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.63
LogP ≤ 5-2.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S)-4-acetyloxy-3-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]pyrrolidine-1,2-dicarboxylic acid?
The IUPAC name of (2S,3S,4S)-4-acetyloxy-3-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]pyrrolidine-1,2-dicarboxylic acid (CID 155433257) is (2S,3S,4S)-4-acetyloxy-3-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]pyrrolidine-1,2-dicarboxylic acid.
What is the SMILES notation for (2S,3S,4S)-4-acetyloxy-3-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]pyrrolidine-1,2-dicarboxylic acid?
The canonical SMILES for (2S,3S,4S)-4-acetyloxy-3-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]pyrrolidine-1,2-dicarboxylic acid is COC(=O)CN1CCN(CC(=O)OC)CCN([C@@H]2[C@@H](OC(C)=O)CN(C(=O)O)[C@@H]2C(=O)O)CCN(CC(=O)OC)CC1.
What is the InChIKey of (2S,3S,4S)-4-acetyloxy-3-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]pyrrolidine-1,2-dicarboxylic acid?
The InChIKey is HLLNFEZJLWIKTA-NMNUPHIUSA-N. The full InChI is InChI=1S/C25H41N5O12/c1-17(31)42-18-13-30(25(37)38)23(24(35)36)22(18)29-11-9-27(15-20(33)40-3)7-5-26(14-19(32)39-2)6-8-28(10-12-29)16-21(34)41-4/h18,22-23H,5-16H2,1-4H3,(H,35,36)(H,37,38)/t18-,22+,23-/m0/s1.
What are the key properties of (2S,3S,4S)-4-acetyloxy-3-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]pyrrolidine-1,2-dicarboxylic acid?
(2S,3S,4S)-4-acetyloxy-3-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]pyrrolidine-1,2-dicarboxylic acid has a molecular weight of 603.63 g/mol, XLogP of -2.53, 9 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S)-4-acetyloxy-3-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]pyrrolidine-1,2-dicarboxylic acid is sourced from PubChem (CID 155433257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).