2-[4,7-bis(carboxymethyl)-10-[2-[3-[(2R,5R)-5-[2-(hexylamino)-2-oxoethyl]-3,6-dioxopiperazin-2-yl]propylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C31H54N8O10 — CID 171639440

IUPAC2-[4,7-bis(carboxymethyl)-10-[2-[3-[(2R,5R)-5-[2-(hexylamino)-2-oxoethyl]-3,6-dioxopiperazin-2-yl]propylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCCCCCCNC(=O)C[C@H]1NC(=O)[C@@H](CCCNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)NC1=O
InChIInChI=1S/C31H54N8O10/c1-2-3-4-5-8-32-25(40)18-24-31(49)34-23(30(48)35-24)7-6-9-33-26(41)19-36-10-12-37(20-27(42)43)14-16-39(22-29(46)47)17-15-38(13-11-36)21-28(44)45/h23-24H,2-22H2,1H3,(H,32,40)(H,33,41)(H,34,49)(H,35,48)(H,42,43)(H,44,45)(H,46,47)/t23-,24-/m1/s1
InChIKeyMBQMXWHDINMWOJ-DNQXCXABSA-N
MW698.82 g/mol
LogP-2.57
Rot. Bonds19

About 2-[4,7-bis(carboxymethyl)-10-[2-[3-[(2R,5R)-5-[2-(hexylamino)-2-oxoethyl]-3,6-dioxopiperazin-2-yl]propylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4,7-bis(carboxymethyl)-10-[2-[3-[(2R,5R)-5-[2-(hexylamino)-2-oxoethyl]-3,6-dioxopiperazin-2-yl]propylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 171639440) has the molecular formula C31H54N8O10 and a molecular weight of 698.82 g/mol. Its IUPAC name is 2-[4,7-bis(carboxymethyl)-10-[2-[3-[(2R,5R)-5-[2-(hexylamino)-2-oxoethyl]-3,6-dioxopiperazin-2-yl]propylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4,7-bis(carboxymethyl)-10-[2-[3-[(2R,5R)-5-[2-(hexylamino)-2-oxoethyl]-3,6-dioxopiperazin-2-yl]propylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
PubChem CID171639440
Molecular FormulaC31H54N8O10
Molecular Weight698.82 g/mol
Exact Mass698.40
IUPAC Name2-[4,7-bis(carboxymethyl)-10-[2-[3-[(2R,5R)-5-[2-(hexylamino)-2-oxoethyl]-3,6-dioxopiperazin-2-yl]propylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCCCCCCNC(=O)C[C@H]1NC(=O)[C@@H](CCCNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)NC1=O
InChIInChI=1S/C31H54N8O10/c1-2-3-4-5-8-32-25(40)18-24-31(49)34-23(30(48)35-24)7-6-9-33-26(41)19-36-10-12-37(20-27(42)43)14-16-39(22-29(46)47)17-15-38(13-11-36)21-28(44)45/h23-24H,2-22H2,1H3,(H,32,40)(H,33,41)(H,34,49)(H,35,48)(H,42,43)(H,44,45)(H,46,47)/t23-,24-/m1/s1
InChIKeyMBQMXWHDINMWOJ-DNQXCXABSA-N
XLogP-2.57
TPSA241.26 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500698.82
LogP ≤ 5-2.57
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-[4,7-bis(carboxymethyl)-10-[2-[3-[(2R,5R)-5-[2-(hexylamino)-2-oxoethyl]-3,6-dioxopiperazin-2-yl]propylamino]-2-oxoethyl]-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-[4,7-bis(carboxymethyl)-10-[2-[3-[(2R,5R)-5-[2-(hexylamino)-2-oxoethyl]-3,6-dioxopiperazin-2-yl]propylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-[3-[(2R,5R)-5-[2-(hexylamino)-2-oxoethyl]-3,6-dioxopiperazin-2-yl]propylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 171639440) is 2-[4,7-bis(carboxymethyl)-10-[2-[3-[(2R,5R)-5-[2-(hexylamino)-2-oxoethyl]-3,6-dioxopiperazin-2-yl]propylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.
What is the SMILES notation for 2-[4,7-bis(carboxymethyl)-10-[2-[3-[(2R,5R)-5-[2-(hexylamino)-2-oxoethyl]-3,6-dioxopiperazin-2-yl]propylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The canonical SMILES for 2-[4,7-bis(carboxymethyl)-10-[2-[3-[(2R,5R)-5-[2-(hexylamino)-2-oxoethyl]-3,6-dioxopiperazin-2-yl]propylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is CCCCCCNC(=O)C[C@H]1NC(=O)[C@@H](CCCNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)NC1=O.
What is the InChIKey of 2-[4,7-bis(carboxymethyl)-10-[2-[3-[(2R,5R)-5-[2-(hexylamino)-2-oxoethyl]-3,6-dioxopiperazin-2-yl]propylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The InChIKey is MBQMXWHDINMWOJ-DNQXCXABSA-N. The full InChI is InChI=1S/C31H54N8O10/c1-2-3-4-5-8-32-25(40)18-24-31(49)34-23(30(48)35-24)7-6-9-33-26(41)19-36-10-12-37(20-27(42)43)14-16-39(22-29(46)47)17-15-38(13-11-36)21-28(44)45/h23-24H,2-22H2,1H3,(H,32,40)(H,33,41)(H,34,49)(H,35,48)(H,42,43)(H,44,45)(H,46,47)/t23-,24-/m1/s1.
What are the key properties of 2-[4,7-bis(carboxymethyl)-10-[2-[3-[(2R,5R)-5-[2-(hexylamino)-2-oxoethyl]-3,6-dioxopiperazin-2-yl]propylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
2-[4,7-bis(carboxymethyl)-10-[2-[3-[(2R,5R)-5-[2-(hexylamino)-2-oxoethyl]-3,6-dioxopiperazin-2-yl]propylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 698.82 g/mol, XLogP of -2.57, 19 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,7-bis(carboxymethyl)-10-[2-[3-[(2R,5R)-5-[2-(hexylamino)-2-oxoethyl]-3,6-dioxopiperazin-2-yl]propylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 171639440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).