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

C49H73GdN9O10S3 — CID 164991097

IUPAC2-[4,7-bis(carboxymethyl)-10-[2-[[4-[[(3S,6S,7S)-6-[[5-[4-(ethanethioylamino)phenyl]-4-sulfanylidenepentyl]carbamoyl]-7-methyl-1-methylsulfanyl-4-oxononan-3-yl]carbamoylamino]phenyl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;gadolinium
SMILESCC[C@H](C)[C@H](CC(=O)[C@H](CCSC)NC(=O)Nc1ccc(CNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)cc1)C(=O)NCCCC(=S)Cc1ccc(NC(C)=S)cc1.[Gd]
InChIInChI=1S/C49H73N9O10S3.Gd/c1-5-34(2)41(48(67)50-17-6-7-40(70)27-36-8-12-38(13-9-36)52-35(3)69)28-43(59)42(16-26-71-4)54-49(68)53-39-14-10-37(11-15-39)29-51-44(60)30-55-18-20-56(31-45(61)62)22-24-58(33-47(65)66)25-23-57(21-19-55)32-46(63)64;/h8-15,34,41-42H,5-7,16-33H2,1-4H3,(H,50,67)(H,51,60)(H,52,69)(H,61,62)(H,63,64)(H,65,66)(H2,53,54,68);/t34-,41-,42-;/m0./s1
InChIKeyBGOXEXOJWNAUMF-UIRLUHEGSA-N
MW1201.63 g/mol
LogP3.91
Rot. Bonds28

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

2-[4,7-bis(carboxymethyl)-10-[2-[[4-[[(3S,6S,7S)-6-[[5-[4-(ethanethioylamino)phenyl]-4-sulfanylidenepentyl]carbamoyl]-7-methyl-1-methylsulfanyl-4-oxononan-3-yl]carbamoylamino]phenyl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;gadolinium (PubChem CID 164991097) has the molecular formula C49H73GdN9O10S3 and a molecular weight of 1201.63 g/mol. Its IUPAC name is 2-[4,7-bis(carboxymethyl)-10-[2-[[4-[[(3S,6S,7S)-6-[[5-[4-(ethanethioylamino)phenyl]-4-sulfanylidenepentyl]carbamoyl]-7-methyl-1-methylsulfanyl-4-oxononan-3-yl]carbamoylamino]phenyl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;gadolinium.

Molecular Properties

Compound Name2-[4,7-bis(carboxymethyl)-10-[2-[[4-[[(3S,6S,7S)-6-[[5-[4-(ethanethioylamino)phenyl]-4-sulfanylidenepentyl]carbamoyl]-7-methyl-1-methylsulfanyl-4-oxononan-3-yl]carbamoylamino]phenyl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;gadolinium
PubChem CID164991097
Molecular FormulaC49H73GdN9O10S3
Molecular Weight1201.63 g/mol
Exact Mass1201.39
IUPAC Name2-[4,7-bis(carboxymethyl)-10-[2-[[4-[[(3S,6S,7S)-6-[[5-[4-(ethanethioylamino)phenyl]-4-sulfanylidenepentyl]carbamoyl]-7-methyl-1-methylsulfanyl-4-oxononan-3-yl]carbamoylamino]phenyl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;gadolinium
SMILESCC[C@H](C)[C@H](CC(=O)[C@H](CCSC)NC(=O)Nc1ccc(CNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)cc1)C(=O)NCCCC(=S)Cc1ccc(NC(C)=S)cc1.[Gd]
InChIInChI=1S/C49H73N9O10S3.Gd/c1-5-34(2)41(48(67)50-17-6-7-40(70)27-36-8-12-38(13-9-36)52-35(3)69)28-43(59)42(16-26-71-4)54-49(68)53-39-14-10-37(11-15-39)29-51-44(60)30-55-18-20-56(31-45(61)62)22-24-58(33-47(65)66)25-23-57(21-19-55)32-46(63)64;/h8-15,34,41-42H,5-7,16-33H2,1-4H3,(H,50,67)(H,51,60)(H,52,69)(H,61,62)(H,63,64)(H,65,66)(H2,53,54,68);/t34-,41-,42-;/m0./s1
InChIKeyBGOXEXOJWNAUMF-UIRLUHEGSA-N
XLogP3.91
TPSA253.29 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds28
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001201.63
LogP ≤ 53.91
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-[4,7-bis(carboxymethyl)-10-[2-[[4-[[(3S,6S,7S)-6-[[5-[4-(ethanethioylamino)phenyl]-4-sulfanylidenepentyl]carbamoyl]-7-methyl-1-methylsulfanyl-4-oxononan-3-yl]carbamoylamino]phenyl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;gadolinium 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-[[5-[4-(ethanethioylamino)phenyl]-4-sulfanylidenepentyl]carbamoyl]-7-methyl-1-methylsulfanyl-4-oxononan-3-yl]carbamoylamino]phenyl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;gadolinium?
The IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-[[4-[[(3S,6S,7S)-6-[[5-[4-(ethanethioylamino)phenyl]-4-sulfanylidenepentyl]carbamoyl]-7-methyl-1-methylsulfanyl-4-oxononan-3-yl]carbamoylamino]phenyl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;gadolinium (CID 164991097) is 2-[4,7-bis(carboxymethyl)-10-[2-[[4-[[(3S,6S,7S)-6-[[5-[4-(ethanethioylamino)phenyl]-4-sulfanylidenepentyl]carbamoyl]-7-methyl-1-methylsulfanyl-4-oxononan-3-yl]carbamoylamino]phenyl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;gadolinium.
What is the SMILES notation for 2-[4,7-bis(carboxymethyl)-10-[2-[[4-[[(3S,6S,7S)-6-[[5-[4-(ethanethioylamino)phenyl]-4-sulfanylidenepentyl]carbamoyl]-7-methyl-1-methylsulfanyl-4-oxononan-3-yl]carbamoylamino]phenyl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;gadolinium?
The canonical SMILES for 2-[4,7-bis(carboxymethyl)-10-[2-[[4-[[(3S,6S,7S)-6-[[5-[4-(ethanethioylamino)phenyl]-4-sulfanylidenepentyl]carbamoyl]-7-methyl-1-methylsulfanyl-4-oxononan-3-yl]carbamoylamino]phenyl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;gadolinium is CC[C@H](C)[C@H](CC(=O)[C@H](CCSC)NC(=O)Nc1ccc(CNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)cc1)C(=O)NCCCC(=S)Cc1ccc(NC(C)=S)cc1.[Gd].
What is the InChIKey of 2-[4,7-bis(carboxymethyl)-10-[2-[[4-[[(3S,6S,7S)-6-[[5-[4-(ethanethioylamino)phenyl]-4-sulfanylidenepentyl]carbamoyl]-7-methyl-1-methylsulfanyl-4-oxononan-3-yl]carbamoylamino]phenyl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;gadolinium?
The InChIKey is BGOXEXOJWNAUMF-UIRLUHEGSA-N. The full InChI is InChI=1S/C49H73N9O10S3.Gd/c1-5-34(2)41(48(67)50-17-6-7-40(70)27-36-8-12-38(13-9-36)52-35(3)69)28-43(59)42(16-26-71-4)54-49(68)53-39-14-10-37(11-15-39)29-51-44(60)30-55-18-20-56(31-45(61)62)22-24-58(33-47(65)66)25-23-57(21-19-55)32-46(63)64;/h8-15,34,41-42H,5-7,16-33H2,1-4H3,(H,50,67)(H,51,60)(H,52,69)(H,61,62)(H,63,64)(H,65,66)(H2,53,54,68);/t34-,41-,42-;/m0./s1.
What are the key properties of 2-[4,7-bis(carboxymethyl)-10-[2-[[4-[[(3S,6S,7S)-6-[[5-[4-(ethanethioylamino)phenyl]-4-sulfanylidenepentyl]carbamoyl]-7-methyl-1-methylsulfanyl-4-oxononan-3-yl]carbamoylamino]phenyl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;gadolinium?
2-[4,7-bis(carboxymethyl)-10-[2-[[4-[[(3S,6S,7S)-6-[[5-[4-(ethanethioylamino)phenyl]-4-sulfanylidenepentyl]carbamoyl]-7-methyl-1-methylsulfanyl-4-oxononan-3-yl]carbamoylamino]phenyl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;gadolinium has a molecular weight of 1201.63 g/mol, XLogP of 3.91, 28 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,7-bis(carboxymethyl)-10-[2-[[4-[[(3S,6S,7S)-6-[[5-[4-(ethanethioylamino)phenyl]-4-sulfanylidenepentyl]carbamoyl]-7-methyl-1-methylsulfanyl-4-oxononan-3-yl]carbamoylamino]phenyl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;gadolinium is sourced from PubChem (CID 164991097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).