2-[4,7-bis(carboxymethyl)-10-[2-[[3-[[(3S,6S,7S)-7-methyl-6-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethylcarbamoyl]-1-methylsulfanyl-4-oxononan-3-yl]carbamoyl]phenyl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C43H66N8O12S — CID 165028572

IUPAC2-[4,7-bis(carboxymethyl)-10-[2-[[3-[[(3S,6S,7S)-7-methyl-6-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethylcarbamoyl]-1-methylsulfanyl-4-oxononan-3-yl]carbamoyl]phenyl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCC[C@H](C)C(CC(=O)[C@H](CCSC)NC(=O)c1cccc(CNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)c1)C(=O)NCCN1C(=O)CC(C)C1=O
InChIInChI=1S/C43H66N8O12S/c1-5-29(2)33(42(62)44-10-11-51-37(54)21-30(3)43(51)63)23-35(52)34(9-20-64-4)46-41(61)32-8-6-7-31(22-32)24-45-36(53)25-47-12-14-48(26-38(55)56)16-18-50(28-40(59)60)19-17-49(15-13-47)27-39(57)58/h6-8,22,29-30,33-34H,5,9-21,23-28H2,1-4H3,(H,44,62)(H,45,53)(H,46,61)(H,55,56)(H,57,58)(H,59,60)/t29-,30?,33?,34-/m0/s1
InChIKeyWDEJFMXQDRKLMQ-KEPUVJRHSA-N
MW919.11 g/mol
LogP-0.24
Rot. Bonds24

About 2-[4,7-bis(carboxymethyl)-10-[2-[[3-[[(3S,6S,7S)-7-methyl-6-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethylcarbamoyl]-1-methylsulfanyl-4-oxononan-3-yl]carbamoyl]phenyl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4,7-bis(carboxymethyl)-10-[2-[[3-[[(3S,6S,7S)-7-methyl-6-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethylcarbamoyl]-1-methylsulfanyl-4-oxononan-3-yl]carbamoyl]phenyl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 165028572) has the molecular formula C43H66N8O12S and a molecular weight of 919.11 g/mol. Its IUPAC name is 2-[4,7-bis(carboxymethyl)-10-[2-[[3-[[(3S,6S,7S)-7-methyl-6-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethylcarbamoyl]-1-methylsulfanyl-4-oxononan-3-yl]carbamoyl]phenyl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4,7-bis(carboxymethyl)-10-[2-[[3-[[(3S,6S,7S)-7-methyl-6-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethylcarbamoyl]-1-methylsulfanyl-4-oxononan-3-yl]carbamoyl]phenyl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
PubChem CID165028572
Molecular FormulaC43H66N8O12S
Molecular Weight919.11 g/mol
Exact Mass918.45
IUPAC Name2-[4,7-bis(carboxymethyl)-10-[2-[[3-[[(3S,6S,7S)-7-methyl-6-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethylcarbamoyl]-1-methylsulfanyl-4-oxononan-3-yl]carbamoyl]phenyl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCC[C@H](C)C(CC(=O)[C@H](CCSC)NC(=O)c1cccc(CNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)c1)C(=O)NCCN1C(=O)CC(C)C1=O
InChIInChI=1S/C43H66N8O12S/c1-5-29(2)33(42(62)44-10-11-51-37(54)21-30(3)43(51)63)23-35(52)34(9-20-64-4)46-41(61)32-8-6-7-31(22-32)24-45-36(53)25-47-12-14-48(26-38(55)56)16-18-50(28-40(59)60)19-17-49(15-13-47)27-39(57)58/h6-8,22,29-30,33-34H,5,9-21,23-28H2,1-4H3,(H,44,62)(H,45,53)(H,46,61)(H,55,56)(H,57,58)(H,59,60)/t29-,30?,33?,34-/m0/s1
InChIKeyWDEJFMXQDRKLMQ-KEPUVJRHSA-N
XLogP-0.24
TPSA266.61 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds24
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500919.11
LogP ≤ 5-0.24
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 2-[4,7-bis(carboxymethyl)-10-[2-[[3-[[(3S,6S,7S)-7-methyl-6-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethylcarbamoyl]-1-methylsulfanyl-4-oxononan-3-yl]carbamoyl]phenyl]methylamino]-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-[[(3S,6S,7S)-7-methyl-6-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethylcarbamoyl]-1-methylsulfanyl-4-oxononan-3-yl]carbamoyl]phenyl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-[[3-[[(3S,6S,7S)-7-methyl-6-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethylcarbamoyl]-1-methylsulfanyl-4-oxononan-3-yl]carbamoyl]phenyl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 165028572) is 2-[4,7-bis(carboxymethyl)-10-[2-[[3-[[(3S,6S,7S)-7-methyl-6-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethylcarbamoyl]-1-methylsulfanyl-4-oxononan-3-yl]carbamoyl]phenyl]methylamino]-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-[[(3S,6S,7S)-7-methyl-6-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethylcarbamoyl]-1-methylsulfanyl-4-oxononan-3-yl]carbamoyl]phenyl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The canonical SMILES for 2-[4,7-bis(carboxymethyl)-10-[2-[[3-[[(3S,6S,7S)-7-methyl-6-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethylcarbamoyl]-1-methylsulfanyl-4-oxononan-3-yl]carbamoyl]phenyl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is CC[C@H](C)C(CC(=O)[C@H](CCSC)NC(=O)c1cccc(CNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)c1)C(=O)NCCN1C(=O)CC(C)C1=O.
What is the InChIKey of 2-[4,7-bis(carboxymethyl)-10-[2-[[3-[[(3S,6S,7S)-7-methyl-6-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethylcarbamoyl]-1-methylsulfanyl-4-oxononan-3-yl]carbamoyl]phenyl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The InChIKey is WDEJFMXQDRKLMQ-KEPUVJRHSA-N. The full InChI is InChI=1S/C43H66N8O12S/c1-5-29(2)33(42(62)44-10-11-51-37(54)21-30(3)43(51)63)23-35(52)34(9-20-64-4)46-41(61)32-8-6-7-31(22-32)24-45-36(53)25-47-12-14-48(26-38(55)56)16-18-50(28-40(59)60)19-17-49(15-13-47)27-39(57)58/h6-8,22,29-30,33-34H,5,9-21,23-28H2,1-4H3,(H,44,62)(H,45,53)(H,46,61)(H,55,56)(H,57,58)(H,59,60)/t29-,30?,33?,34-/m0/s1.
What are the key properties of 2-[4,7-bis(carboxymethyl)-10-[2-[[3-[[(3S,6S,7S)-7-methyl-6-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethylcarbamoyl]-1-methylsulfanyl-4-oxononan-3-yl]carbamoyl]phenyl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
2-[4,7-bis(carboxymethyl)-10-[2-[[3-[[(3S,6S,7S)-7-methyl-6-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethylcarbamoyl]-1-methylsulfanyl-4-oxononan-3-yl]carbamoyl]phenyl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 919.11 g/mol, XLogP of -0.24, 24 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,7-bis(carboxymethyl)-10-[2-[[3-[[(3S,6S,7S)-7-methyl-6-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethylcarbamoyl]-1-methylsulfanyl-4-oxononan-3-yl]carbamoyl]phenyl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 165028572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).