2-[4,7-bis(carboxymethyl)-10-[(4-phenylmethoxycarbonyl-2-pyridinyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C28H37N5O8 — CID 175046881

IUPAC2-[4,7-bis(carboxymethyl)-10-[(4-phenylmethoxycarbonyl-2-pyridinyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESO=C(O)CN1CCN(CC(=O)O)CCN(Cc2cc(C(=O)OCc3ccccc3)ccn2)CCN(CC(=O)O)CC1
InChIInChI=1S/C28H37N5O8/c34-25(35)18-31-10-8-30(9-11-32(19-26(36)37)13-15-33(14-12-31)20-27(38)39)17-24-16-23(6-7-29-24)28(40)41-21-22-4-2-1-3-5-22/h1-7,16H,8-15,17-21H2,(H,34,35)(H,36,37)(H,38,39)
InChIKeyMIPGVZBYKUUSBE-UHFFFAOYSA-N
MW571.63 g/mol
LogP0.41
Rot. Bonds11

About 2-[4,7-bis(carboxymethyl)-10-[(4-phenylmethoxycarbonyl-2-pyridinyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4,7-bis(carboxymethyl)-10-[(4-phenylmethoxycarbonyl-2-pyridinyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 175046881) has the molecular formula C28H37N5O8 and a molecular weight of 571.63 g/mol. Its IUPAC name is 2-[4,7-bis(carboxymethyl)-10-[(4-phenylmethoxycarbonyl-2-pyridinyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4,7-bis(carboxymethyl)-10-[(4-phenylmethoxycarbonyl-2-pyridinyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
PubChem CID175046881
Molecular FormulaC28H37N5O8
Molecular Weight571.63 g/mol
Exact Mass571.26
IUPAC Name2-[4,7-bis(carboxymethyl)-10-[(4-phenylmethoxycarbonyl-2-pyridinyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESO=C(O)CN1CCN(CC(=O)O)CCN(Cc2cc(C(=O)OCc3ccccc3)ccn2)CCN(CC(=O)O)CC1
InChIInChI=1S/C28H37N5O8/c34-25(35)18-31-10-8-30(9-11-32(19-26(36)37)13-15-33(14-12-31)20-27(38)39)17-24-16-23(6-7-29-24)28(40)41-21-22-4-2-1-3-5-22/h1-7,16H,8-15,17-21H2,(H,34,35)(H,36,37)(H,38,39)
InChIKeyMIPGVZBYKUUSBE-UHFFFAOYSA-N
XLogP0.41
TPSA164.05 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.63
LogP ≤ 50.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[(4-phenylmethoxycarbonyl-2-pyridinyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[(4-phenylmethoxycarbonyl-2-pyridinyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 175046881) is 2-[4,7-bis(carboxymethyl)-10-[(4-phenylmethoxycarbonyl-2-pyridinyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.
What is the SMILES notation for 2-[4,7-bis(carboxymethyl)-10-[(4-phenylmethoxycarbonyl-2-pyridinyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The canonical SMILES for 2-[4,7-bis(carboxymethyl)-10-[(4-phenylmethoxycarbonyl-2-pyridinyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is O=C(O)CN1CCN(CC(=O)O)CCN(Cc2cc(C(=O)OCc3ccccc3)ccn2)CCN(CC(=O)O)CC1.
What is the InChIKey of 2-[4,7-bis(carboxymethyl)-10-[(4-phenylmethoxycarbonyl-2-pyridinyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The InChIKey is MIPGVZBYKUUSBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N5O8/c34-25(35)18-31-10-8-30(9-11-32(19-26(36)37)13-15-33(14-12-31)20-27(38)39)17-24-16-23(6-7-29-24)28(40)41-21-22-4-2-1-3-5-22/h1-7,16H,8-15,17-21H2,(H,34,35)(H,36,37)(H,38,39).
What are the key properties of 2-[4,7-bis(carboxymethyl)-10-[(4-phenylmethoxycarbonyl-2-pyridinyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
2-[4,7-bis(carboxymethyl)-10-[(4-phenylmethoxycarbonyl-2-pyridinyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 571.63 g/mol, XLogP of 0.41, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,7-bis(carboxymethyl)-10-[(4-phenylmethoxycarbonyl-2-pyridinyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 175046881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).