2-[(2S,5S,8S,11S)-2,5,8,11-tetrakis(3-amino-3-oxopropyl)-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C26H46N8O10 — CID 150087750

IUPAC2-[(2S,5S,8S,11S)-2,5,8,11-tetrakis(3-amino-3-oxopropyl)-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESNC(=O)CC[C@H]1CN(CC(=O)O)[C@@H](CCC(N)=O)CN(CC(=O)O)[C@@H](CCC(N)=O)CN(CC(=O)O)[C@@H](CCC(N)=O)CN1
InChIInChI=1S/C26H46N8O10/c27-20(35)5-1-16-10-32(13-24(39)40)18(3-7-22(29)37)12-34(15-26(43)44)19(4-8-23(30)38)11-33(14-25(41)42)17(9-31-16)2-6-21(28)36/h16-19,31H,1-15H2,(H2,27,35)(H2,28,36)(H2,29,37)(H2,30,38)(H,39,40)(H,41,42)(H,43,44)/t16-,17-,18-,19-/m0/s1
InChIKeyDSOWBQGYKSYQIS-VJANTYMQSA-N
MW630.70 g/mol
LogP-3.71
Rot. Bonds18

About 2-[(2S,5S,8S,11S)-2,5,8,11-tetrakis(3-amino-3-oxopropyl)-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[(2S,5S,8S,11S)-2,5,8,11-tetrakis(3-amino-3-oxopropyl)-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 150087750) has the molecular formula C26H46N8O10 and a molecular weight of 630.70 g/mol. Its IUPAC name is 2-[(2S,5S,8S,11S)-2,5,8,11-tetrakis(3-amino-3-oxopropyl)-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S,5S,8S,11S)-2,5,8,11-tetrakis(3-amino-3-oxopropyl)-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
PubChem CID150087750
Molecular FormulaC26H46N8O10
Molecular Weight630.70 g/mol
Exact Mass630.33
IUPAC Name2-[(2S,5S,8S,11S)-2,5,8,11-tetrakis(3-amino-3-oxopropyl)-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESNC(=O)CC[C@H]1CN(CC(=O)O)[C@@H](CCC(N)=O)CN(CC(=O)O)[C@@H](CCC(N)=O)CN(CC(=O)O)[C@@H](CCC(N)=O)CN1
InChIInChI=1S/C26H46N8O10/c27-20(35)5-1-16-10-32(13-24(39)40)18(3-7-22(29)37)12-34(15-26(43)44)19(4-8-23(30)38)11-33(14-25(41)42)17(9-31-16)2-6-21(28)36/h16-19,31H,1-15H2,(H2,27,35)(H2,28,36)(H2,29,37)(H2,30,38)(H,39,40)(H,41,42)(H,43,44)/t16-,17-,18-,19-/m0/s1
InChIKeyDSOWBQGYKSYQIS-VJANTYMQSA-N
XLogP-3.71
TPSA306.01 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500630.70
LogP ≤ 5-3.71
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Analyze 2-[(2S,5S,8S,11S)-2,5,8,11-tetrakis(3-amino-3-oxopropyl)-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,5S,8S,11S)-2,5,8,11-tetrakis(3-amino-3-oxopropyl)-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The IUPAC name of 2-[(2S,5S,8S,11S)-2,5,8,11-tetrakis(3-amino-3-oxopropyl)-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 150087750) is 2-[(2S,5S,8S,11S)-2,5,8,11-tetrakis(3-amino-3-oxopropyl)-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.
What is the SMILES notation for 2-[(2S,5S,8S,11S)-2,5,8,11-tetrakis(3-amino-3-oxopropyl)-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The canonical SMILES for 2-[(2S,5S,8S,11S)-2,5,8,11-tetrakis(3-amino-3-oxopropyl)-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is NC(=O)CC[C@H]1CN(CC(=O)O)[C@@H](CCC(N)=O)CN(CC(=O)O)[C@@H](CCC(N)=O)CN(CC(=O)O)[C@@H](CCC(N)=O)CN1.
What is the InChIKey of 2-[(2S,5S,8S,11S)-2,5,8,11-tetrakis(3-amino-3-oxopropyl)-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The InChIKey is DSOWBQGYKSYQIS-VJANTYMQSA-N. The full InChI is InChI=1S/C26H46N8O10/c27-20(35)5-1-16-10-32(13-24(39)40)18(3-7-22(29)37)12-34(15-26(43)44)19(4-8-23(30)38)11-33(14-25(41)42)17(9-31-16)2-6-21(28)36/h16-19,31H,1-15H2,(H2,27,35)(H2,28,36)(H2,29,37)(H2,30,38)(H,39,40)(H,41,42)(H,43,44)/t16-,17-,18-,19-/m0/s1.
What are the key properties of 2-[(2S,5S,8S,11S)-2,5,8,11-tetrakis(3-amino-3-oxopropyl)-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
2-[(2S,5S,8S,11S)-2,5,8,11-tetrakis(3-amino-3-oxopropyl)-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 630.70 g/mol, XLogP of -3.71, 18 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,5S,8S,11S)-2,5,8,11-tetrakis(3-amino-3-oxopropyl)-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 150087750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).