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

C48H75N9O12S2 — CID 165052356

IUPAC2-[4,7-bis(carboxymethyl)-10-[2-[[4-[[(3S,6S,7S)-6-[2-[3-(4-iminopentylsulfanyl)-2,5-dioxocyclopentyl]ethylcarbamoyl]-7-methyl-1-methylsulfanyl-4-oxononan-3-yl]carbamoylamino]phenyl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILES[H]/N=C(\C)CCCSC1CC(=O)C(CCNC(=O)[C@@H](CC(=O)[C@H](CCSC)NC(=O)Nc2ccc(CNC(=O)CN3CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC3)cc2)[C@@H](C)CC)C1=O
InChIInChI=1S/C48H75N9O12S2/c1-5-32(2)37(47(68)50-14-12-36-39(58)26-41(46(36)67)71-23-6-7-33(3)49)25-40(59)38(13-24-70-4)53-48(69)52-35-10-8-34(9-11-35)27-51-42(60)28-54-15-17-55(29-43(61)62)19-21-57(31-45(65)66)22-20-56(18-16-54)30-44(63)64/h8-11,32,36-38,41,49H,5-7,12-31H2,1-4H3,(H,50,68)(H,51,60)(H,61,62)(H,63,64)(H,65,66)(H2,52,53,69)/b49-33+/t32-,36?,37-,38-,41?/m0/s1
InChIKeyLGFXGADNVUUADW-HNSFMGSHSA-N
MW1034.31 g/mol
LogP2.23
Rot. Bonds29

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

2-[4,7-bis(carboxymethyl)-10-[2-[[4-[[(3S,6S,7S)-6-[2-[3-(4-iminopentylsulfanyl)-2,5-dioxocyclopentyl]ethylcarbamoyl]-7-methyl-1-methylsulfanyl-4-oxononan-3-yl]carbamoylamino]phenyl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 165052356) has the molecular formula C48H75N9O12S2 and a molecular weight of 1034.31 g/mol. Its IUPAC name is 2-[4,7-bis(carboxymethyl)-10-[2-[[4-[[(3S,6S,7S)-6-[2-[3-(4-iminopentylsulfanyl)-2,5-dioxocyclopentyl]ethylcarbamoyl]-7-methyl-1-methylsulfanyl-4-oxononan-3-yl]carbamoylamino]phenyl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4,7-bis(carboxymethyl)-10-[2-[[4-[[(3S,6S,7S)-6-[2-[3-(4-iminopentylsulfanyl)-2,5-dioxocyclopentyl]ethylcarbamoyl]-7-methyl-1-methylsulfanyl-4-oxononan-3-yl]carbamoylamino]phenyl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
PubChem CID165052356
Molecular FormulaC48H75N9O12S2
Molecular Weight1034.31 g/mol
Exact Mass1033.50
IUPAC Name2-[4,7-bis(carboxymethyl)-10-[2-[[4-[[(3S,6S,7S)-6-[2-[3-(4-iminopentylsulfanyl)-2,5-dioxocyclopentyl]ethylcarbamoyl]-7-methyl-1-methylsulfanyl-4-oxononan-3-yl]carbamoylamino]phenyl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILES[H]/N=C(\C)CCCSC1CC(=O)C(CCNC(=O)[C@@H](CC(=O)[C@H](CCSC)NC(=O)Nc2ccc(CNC(=O)CN3CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC3)cc2)[C@@H](C)CC)C1=O
InChIInChI=1S/C48H75N9O12S2/c1-5-32(2)37(47(68)50-14-12-36-39(58)26-41(46(36)67)71-23-6-7-33(3)49)25-40(59)38(13-24-70-4)53-48(69)52-35-10-8-34(9-11-35)27-51-42(60)28-54-15-17-55(29-43(61)62)19-21-57(31-45(65)66)22-20-56(18-16-54)30-44(63)64/h8-11,32,36-38,41,49H,5-7,12-31H2,1-4H3,(H,50,68)(H,51,60)(H,61,62)(H,63,64)(H,65,66)(H2,52,53,69)/b49-33+/t32-,36?,37-,38-,41?/m0/s1
InChIKeyLGFXGADNVUUADW-HNSFMGSHSA-N
XLogP2.23
TPSA299.25 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds29
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001034.31
LogP ≤ 52.23
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-[4,7-bis(carboxymethyl)-10-[2-[[4-[[(3S,6S,7S)-6-[2-[3-(4-iminopentylsulfanyl)-2,5-dioxocyclopentyl]ethylcarbamoyl]-7-methyl-1-methylsulfanyl-4-oxononan-3-yl]carbamoylamino]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-[[4-[[(3S,6S,7S)-6-[2-[3-(4-iminopentylsulfanyl)-2,5-dioxocyclopentyl]ethylcarbamoyl]-7-methyl-1-methylsulfanyl-4-oxononan-3-yl]carbamoylamino]phenyl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-[[4-[[(3S,6S,7S)-6-[2-[3-(4-iminopentylsulfanyl)-2,5-dioxocyclopentyl]ethylcarbamoyl]-7-methyl-1-methylsulfanyl-4-oxononan-3-yl]carbamoylamino]phenyl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 165052356) is 2-[4,7-bis(carboxymethyl)-10-[2-[[4-[[(3S,6S,7S)-6-[2-[3-(4-iminopentylsulfanyl)-2,5-dioxocyclopentyl]ethylcarbamoyl]-7-methyl-1-methylsulfanyl-4-oxononan-3-yl]carbamoylamino]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-[[4-[[(3S,6S,7S)-6-[2-[3-(4-iminopentylsulfanyl)-2,5-dioxocyclopentyl]ethylcarbamoyl]-7-methyl-1-methylsulfanyl-4-oxononan-3-yl]carbamoylamino]phenyl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The canonical SMILES for 2-[4,7-bis(carboxymethyl)-10-[2-[[4-[[(3S,6S,7S)-6-[2-[3-(4-iminopentylsulfanyl)-2,5-dioxocyclopentyl]ethylcarbamoyl]-7-methyl-1-methylsulfanyl-4-oxononan-3-yl]carbamoylamino]phenyl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is [H]/N=C(\C)CCCSC1CC(=O)C(CCNC(=O)[C@@H](CC(=O)[C@H](CCSC)NC(=O)Nc2ccc(CNC(=O)CN3CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC3)cc2)[C@@H](C)CC)C1=O.
What is the InChIKey of 2-[4,7-bis(carboxymethyl)-10-[2-[[4-[[(3S,6S,7S)-6-[2-[3-(4-iminopentylsulfanyl)-2,5-dioxocyclopentyl]ethylcarbamoyl]-7-methyl-1-methylsulfanyl-4-oxononan-3-yl]carbamoylamino]phenyl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The InChIKey is LGFXGADNVUUADW-HNSFMGSHSA-N. The full InChI is InChI=1S/C48H75N9O12S2/c1-5-32(2)37(47(68)50-14-12-36-39(58)26-41(46(36)67)71-23-6-7-33(3)49)25-40(59)38(13-24-70-4)53-48(69)52-35-10-8-34(9-11-35)27-51-42(60)28-54-15-17-55(29-43(61)62)19-21-57(31-45(65)66)22-20-56(18-16-54)30-44(63)64/h8-11,32,36-38,41,49H,5-7,12-31H2,1-4H3,(H,50,68)(H,51,60)(H,61,62)(H,63,64)(H,65,66)(H2,52,53,69)/b49-33+/t32-,36?,37-,38-,41?/m0/s1.
What are the key properties of 2-[4,7-bis(carboxymethyl)-10-[2-[[4-[[(3S,6S,7S)-6-[2-[3-(4-iminopentylsulfanyl)-2,5-dioxocyclopentyl]ethylcarbamoyl]-7-methyl-1-methylsulfanyl-4-oxononan-3-yl]carbamoylamino]phenyl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
2-[4,7-bis(carboxymethyl)-10-[2-[[4-[[(3S,6S,7S)-6-[2-[3-(4-iminopentylsulfanyl)-2,5-dioxocyclopentyl]ethylcarbamoyl]-7-methyl-1-methylsulfanyl-4-oxononan-3-yl]carbamoylamino]phenyl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 1034.31 g/mol, XLogP of 2.23, 29 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,7-bis(carboxymethyl)-10-[2-[[4-[[(3S,6S,7S)-6-[2-[3-(4-iminopentylsulfanyl)-2,5-dioxocyclopentyl]ethylcarbamoyl]-7-methyl-1-methylsulfanyl-4-oxononan-3-yl]carbamoylamino]phenyl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 165052356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).