2-[4,7-bis(carboxymethyl)-10-[2-[[(3R)-7-(hexadecanoylamino)-2-oxoheptan-3-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

About 2-[4,7-bis(carboxymethyl)-10-[2-[[(3R)-7-(hexadecanoylamino)-2-oxoheptan-3-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4,7-bis(carboxymethyl)-10-[2-[[(3R)-7-(hexadecanoylamino)-2-oxoheptan-3-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 175625360) has the molecular formula C39H72N6O9 and a molecular weight of 769.04 g/mol. Its IUPAC name is 2-[4,7-bis(carboxymethyl)-10-[2-[[(3R)-7-(hexadecanoylamino)-2-oxoheptan-3-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

Compound Name	2-[4,7-bis(carboxymethyl)-10-[2-[[(3R)-7-(hexadecanoylamino)-2-oxoheptan-3-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
PubChem CID	175625360
Molecular Formula	C39H72N6O9
Molecular Weight	769.04 g/mol
Exact Mass	768.54
IUPAC Name	2-[4,7-bis(carboxymethyl)-10-[2-[[(3R)-7-(hexadecanoylamino)-2-oxoheptan-3-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILES	CCCCCCCCCCCCCCCC(=O)NCCCC[C@@H](NC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(C)=O
InChI	InChI=1S/C39H72N6O9/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-35(47)40-20-17-16-18-34(33(2)46)41-36(48)29-42-21-23-43(30-37(49)50)25-27-45(32-39(53)54)28-26-44(24-22-42)31-38(51)52/h34H,3-32H2,1-2H3,(H,40,47)(H,41,48)(H,49,50)(H,51,52)(H,53,54)/t34-/m1/s1
InChIKey	JOJUMBNLFVCDPN-UUWRZZSWSA-N
XLogP	3.30
TPSA	200.13 Å²
H-Bond Donors	5
H-Bond Acceptors	10
Rotatable Bonds	29
Heavy Atoms	54
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	769.04
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-[[(3R)-7-(hexadecanoylamino)-2-oxoheptan-3-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-[[(3R)-7-(hexadecanoylamino)-2-oxoheptan-3-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 175625360) is 2-[4,7-bis(carboxymethyl)-10-[2-[[(3R)-7-(hexadecanoylamino)-2-oxoheptan-3-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

What is the SMILES notation for 2-[4,7-bis(carboxymethyl)-10-[2-[[(3R)-7-(hexadecanoylamino)-2-oxoheptan-3-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The canonical SMILES for 2-[4,7-bis(carboxymethyl)-10-[2-[[(3R)-7-(hexadecanoylamino)-2-oxoheptan-3-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is CCCCCCCCCCCCCCCC(=O)NCCCC[C@@H](NC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(C)=O.

What is the InChIKey of 2-[4,7-bis(carboxymethyl)-10-[2-[[(3R)-7-(hexadecanoylamino)-2-oxoheptan-3-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The InChIKey is JOJUMBNLFVCDPN-UUWRZZSWSA-N. The full InChI is InChI=1S/C39H72N6O9/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-35(47)40-20-17-16-18-34(33(2)46)41-36(48)29-42-21-23-43(30-37(49)50)25-27-45(32-39(53)54)28-26-44(24-22-42)31-38(51)52/h34H,3-32H2,1-2H3,(H,40,47)(H,41,48)(H,49,50)(H,51,52)(H,53,54)/t34-/m1/s1.

What are the key properties of 2-[4,7-bis(carboxymethyl)-10-[2-[[(3R)-7-(hexadecanoylamino)-2-oxoheptan-3-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

2-[4,7-bis(carboxymethyl)-10-[2-[[(3R)-7-(hexadecanoylamino)-2-oxoheptan-3-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 769.04 g/mol, XLogP of 3.30, 29 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,7-bis(carboxymethyl)-10-[2-[[(3R)-7-(hexadecanoylamino)-2-oxoheptan-3-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 175625360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).