2-[4-[2-[4-[[3-[(3-amino-3-oxopropyl)sulfanylmethyl]-5-[[3-[(4-formyloxan-4-yl)amino]-3-oxopropyl]sulfanylmethyl]phenyl]methyl]piperazin-1-yl]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C41H64N8O11S2 — CID 170276511

IUPAC2-[4-[2-[4-[[3-[(3-amino-3-oxopropyl)sulfanylmethyl]-5-[[3-[(4-formyloxan-4-yl)amino]-3-oxopropyl]sulfanylmethyl]phenyl]methyl]piperazin-1-yl]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESNC(=O)CCSCc1cc(CSCCC(=O)NC2(C=O)CCOCC2)cc(CN2CCN(C(=O)CN3CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC3)CC2)c1
InChIInChI=1S/C41H64N8O11S2/c42-35(51)1-19-61-29-33-21-32(22-34(23-33)30-62-20-2-36(52)43-41(31-50)3-17-60-18-4-41)24-44-13-15-49(16-14-44)37(53)25-45-5-7-46(26-38(54)55)9-11-48(28-40(58)59)12-10-47(8-6-45)27-39(56)57/h21-23,31H,1-20,24-30H2,(H2,42,51)(H,43,52)(H,54,55)(H,56,57)(H,58,59)
InChIKeyHCGKCCKXKDXWSG-UHFFFAOYSA-N
MW909.14 g/mol
LogP-0.60
Rot. Bonds22

About 2-[4-[2-[4-[[3-[(3-amino-3-oxopropyl)sulfanylmethyl]-5-[[3-[(4-formyloxan-4-yl)amino]-3-oxopropyl]sulfanylmethyl]phenyl]methyl]piperazin-1-yl]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4-[2-[4-[[3-[(3-amino-3-oxopropyl)sulfanylmethyl]-5-[[3-[(4-formyloxan-4-yl)amino]-3-oxopropyl]sulfanylmethyl]phenyl]methyl]piperazin-1-yl]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 170276511) has the molecular formula C41H64N8O11S2 and a molecular weight of 909.14 g/mol. Its IUPAC name is 2-[4-[2-[4-[[3-[(3-amino-3-oxopropyl)sulfanylmethyl]-5-[[3-[(4-formyloxan-4-yl)amino]-3-oxopropyl]sulfanylmethyl]phenyl]methyl]piperazin-1-yl]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-[4-[[3-[(3-amino-3-oxopropyl)sulfanylmethyl]-5-[[3-[(4-formyloxan-4-yl)amino]-3-oxopropyl]sulfanylmethyl]phenyl]methyl]piperazin-1-yl]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
PubChem CID170276511
Molecular FormulaC41H64N8O11S2
Molecular Weight909.14 g/mol
Exact Mass908.41
IUPAC Name2-[4-[2-[4-[[3-[(3-amino-3-oxopropyl)sulfanylmethyl]-5-[[3-[(4-formyloxan-4-yl)amino]-3-oxopropyl]sulfanylmethyl]phenyl]methyl]piperazin-1-yl]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESNC(=O)CCSCc1cc(CSCCC(=O)NC2(C=O)CCOCC2)cc(CN2CCN(C(=O)CN3CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC3)CC2)c1
InChIInChI=1S/C41H64N8O11S2/c42-35(51)1-19-61-29-33-21-32(22-34(23-33)30-62-20-2-36(52)43-41(31-50)3-17-60-18-4-41)24-44-13-15-49(16-14-44)37(53)25-45-5-7-46(26-38(54)55)9-11-48(28-40(58)59)12-10-47(8-6-45)27-39(56)57/h21-23,31H,1-20,24-30H2,(H2,42,51)(H,43,52)(H,54,55)(H,56,57)(H,58,59)
InChIKeyHCGKCCKXKDXWSG-UHFFFAOYSA-N
XLogP-0.60
TPSA246.90 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds22
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500909.14
LogP ≤ 5-0.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 2-[4-[2-[4-[[3-[(3-amino-3-oxopropyl)sulfanylmethyl]-5-[[3-[(4-formyloxan-4-yl)amino]-3-oxopropyl]sulfanylmethyl]phenyl]methyl]piperazin-1-yl]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[2-[4-[[3-[[3-[[4-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxan-4-yl]amino]-3-oxopropyl]sulfanylmethyl]-5-[(3-amino-3-oxopropyl)sulfanylmethyl]phenyl]methyl]piperazin-1-yl]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 170255834
2-[4-[2-[4-[[3-[[3-[(2S)-2-[(2S)-2-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-(butylcarbamoyliminomethyl)-3-oxopropyl]sulfanylmethyl]-5-[(3-amino-3-oxopropyl)sulfanylmethyl]phenyl]methyl]piperazin-1-yl]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 167166821
4-[[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]methyl]benzamide
CID 34710306
1-(4-benzylpiperazin-1-yl)-2-[4-(morpholine-4-carbonyl)piperidin-1-yl]ethanone
CID 55446651
1-[4-[2-[(4-methylphenyl)methylsulfanyl]acetyl]piperazin-1-yl]-2-morpholin-4-ylethanone
CID 55496652
2-[4-[2-[4-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-4-[3-[[6-[[3-oxo-3-[[1-(2-oxoethyl)piperidin-4-yl]amino]propyl]sulfanylmethyl]-2-pyridinyl]methylsulfanyl]propanoylamino]piperidin-1-yl]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 170275458
2-[4-[2-[2-[(3,5-diethylphenyl)methylsulfanyl]ethylamino]-2-oxoethyl]-10-ethyl-7-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 172563555
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-morpholin-4-ylethanone
CID 2315916
2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-1-morpholin-4-ylethanone
CID 78792801
3-benzylsulfanyl-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propan-1-one
CID 90650755
2-[4-[2-[2-[(3,5-diethylphenyl)methylsulfanyl]ethylamino]-2-oxoethyl]-10-ethyl-7-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane;formic acid;methanol
CID 172563554
2-[4-[2-(4-benzylpiperazin-1-yl)acetyl]piperazin-1-yl]-N-phenylacetamide
CID 30863583

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-[[3-[(3-amino-3-oxopropyl)sulfanylmethyl]-5-[[3-[(4-formyloxan-4-yl)amino]-3-oxopropyl]sulfanylmethyl]phenyl]methyl]piperazin-1-yl]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The IUPAC name of 2-[4-[2-[4-[[3-[(3-amino-3-oxopropyl)sulfanylmethyl]-5-[[3-[(4-formyloxan-4-yl)amino]-3-oxopropyl]sulfanylmethyl]phenyl]methyl]piperazin-1-yl]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 170276511) is 2-[4-[2-[4-[[3-[(3-amino-3-oxopropyl)sulfanylmethyl]-5-[[3-[(4-formyloxan-4-yl)amino]-3-oxopropyl]sulfanylmethyl]phenyl]methyl]piperazin-1-yl]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[2-[4-[[3-[(3-amino-3-oxopropyl)sulfanylmethyl]-5-[[3-[(4-formyloxan-4-yl)amino]-3-oxopropyl]sulfanylmethyl]phenyl]methyl]piperazin-1-yl]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The canonical SMILES for 2-[4-[2-[4-[[3-[(3-amino-3-oxopropyl)sulfanylmethyl]-5-[[3-[(4-formyloxan-4-yl)amino]-3-oxopropyl]sulfanylmethyl]phenyl]methyl]piperazin-1-yl]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is NC(=O)CCSCc1cc(CSCCC(=O)NC2(C=O)CCOCC2)cc(CN2CCN(C(=O)CN3CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC3)CC2)c1.
What is the InChIKey of 2-[4-[2-[4-[[3-[(3-amino-3-oxopropyl)sulfanylmethyl]-5-[[3-[(4-formyloxan-4-yl)amino]-3-oxopropyl]sulfanylmethyl]phenyl]methyl]piperazin-1-yl]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The InChIKey is HCGKCCKXKDXWSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H64N8O11S2/c42-35(51)1-19-61-29-33-21-32(22-34(23-33)30-62-20-2-36(52)43-41(31-50)3-17-60-18-4-41)24-44-13-15-49(16-14-44)37(53)25-45-5-7-46(26-38(54)55)9-11-48(28-40(58)59)12-10-47(8-6-45)27-39(56)57/h21-23,31H,1-20,24-30H2,(H2,42,51)(H,43,52)(H,54,55)(H,56,57)(H,58,59).
What are the key properties of 2-[4-[2-[4-[[3-[(3-amino-3-oxopropyl)sulfanylmethyl]-5-[[3-[(4-formyloxan-4-yl)amino]-3-oxopropyl]sulfanylmethyl]phenyl]methyl]piperazin-1-yl]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
2-[4-[2-[4-[[3-[(3-amino-3-oxopropyl)sulfanylmethyl]-5-[[3-[(4-formyloxan-4-yl)amino]-3-oxopropyl]sulfanylmethyl]phenyl]methyl]piperazin-1-yl]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 909.14 g/mol, XLogP of -0.60, 22 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[4-[[3-[(3-amino-3-oxopropyl)sulfanylmethyl]-5-[[3-[(4-formyloxan-4-yl)amino]-3-oxopropyl]sulfanylmethyl]phenyl]methyl]piperazin-1-yl]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 170276511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).