tert-butyl (2S)-2-[[[2-[(2S)-2-[[[2-(benzylamino)-2-oxoethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]methyl]pyrrolidine-1-carboxylate

C40H53N9O10 — CID 10898124

IUPACtert-butyl (2S)-2-[[[2-[(2S)-2-[[[2-(benzylamino)-2-oxoethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]methyl]pyrrolidine-1-carboxylate
SMILESCc1cn(CC(=O)N(CC(=O)NCc2ccccc2)C[C@@H]2CCCN2C(=O)CN(C[C@@H]2CCCN2C(=O)OC(C)(C)C)C(=O)Cn2cc(C)c(=O)[nH]c2=O)c(=O)[nH]c1=O
InChIInChI=1S/C40H53N9O10/c1-26-18-46(37(56)42-35(26)54)23-32(51)44(22-31(50)41-17-28-11-7-6-8-12-28)20-29-13-9-15-48(29)34(53)25-45(33(52)24-47-19-27(2)36(55)43-38(47)57)21-30-14-10-16-49(30)39(58)59-40(3,4)5/h6-8,11-12,18-19,29-30H,9-10,13-17,20-25H2,1-5H3,(H,41,50)(H,42,54,56)(H,43,55,57)/t29-,30-/m0/s1
InChIKeyBKPMDKLHRFAEDD-KYJUHHDHSA-N
MW819.92 g/mol
LogP0.07
Rot. Bonds14

About tert-butyl (2S)-2-[[[2-[(2S)-2-[[[2-(benzylamino)-2-oxoethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]methyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[[[2-[(2S)-2-[[[2-(benzylamino)-2-oxoethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]methyl]pyrrolidine-1-carboxylate (PubChem CID 10898124) has the molecular formula C40H53N9O10 and a molecular weight of 819.92 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[[2-[(2S)-2-[[[2-(benzylamino)-2-oxoethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[[2-[(2S)-2-[[[2-(benzylamino)-2-oxoethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]methyl]pyrrolidine-1-carboxylate
PubChem CID10898124
Molecular FormulaC40H53N9O10
Molecular Weight819.92 g/mol
Exact Mass819.39
IUPAC Nametert-butyl (2S)-2-[[[2-[(2S)-2-[[[2-(benzylamino)-2-oxoethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]methyl]pyrrolidine-1-carboxylate
SMILESCc1cn(CC(=O)N(CC(=O)NCc2ccccc2)C[C@@H]2CCCN2C(=O)CN(C[C@@H]2CCCN2C(=O)OC(C)(C)C)C(=O)Cn2cc(C)c(=O)[nH]c2=O)c(=O)[nH]c1=O
InChIInChI=1S/C40H53N9O10/c1-26-18-46(37(56)42-35(26)54)23-32(51)44(22-31(50)41-17-28-11-7-6-8-12-28)20-29-13-9-15-48(29)34(53)25-45(33(52)24-47-19-27(2)36(55)43-38(47)57)21-30-14-10-16-49(30)39(58)59-40(3,4)5/h6-8,11-12,18-19,29-30H,9-10,13-17,20-25H2,1-5H3,(H,41,50)(H,42,54,56)(H,43,55,57)/t29-,30-/m0/s1
InChIKeyBKPMDKLHRFAEDD-KYJUHHDHSA-N
XLogP0.07
TPSA229.29 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.92
LogP ≤ 50.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze tert-butyl (2S)-2-[[[2-[(2S)-2-[[[2-(benzylamino)-2-oxoethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]methyl]pyrrolidine-1-carboxylate 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-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]amino]acetic acid
CID 11081955
tert-butyl (2S)-2-[2-[(2-ethoxy-2-oxoethyl)-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethyl]pyrrolidine-1-carboxylate
CID 46910709
tert-butyl (2R)-2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]pyrrolidine-1-carboxylate
CID 131108775
tert-butyl (2S)-2-[[methyl(phenylmethoxycarbonyl)amino]methyl]pyrrolidine-1-carboxylate
CID 168883355
tert-butyl (2S)-2-benzylpiperidine-1-carboxylate
CID 94006022
tert-butyl (2R)-2-benzylpiperidine-1-carboxylate
CID 67726841
2-O-[2-(benzylamino)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate
CID 11908618
2-[benzyl(cyclohexylmethyl)amino]ethyl [(2R,3R,5R)-2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] carbonate;tert-butyl 2-[[benzyl-[2-[(2R,3R,5R)-2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxycarbonyloxyethyl]amino]methyl]piperidine-1-carboxylate
CID 159220301
3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]methyl]-2-oxo-1H-quinoline-4-carboxylic acid
CID 46223407
tert-butyl 2-[2-[(2-methylphenyl)methylamino]ethyl]pyrrolidine-1-carboxylate
CID 107244310
tert-butyl 2-(2-methylphenyl)pyrrolidine-1-carboxylate;ethane
CID 144843357
tert-butyl 2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetate;ethane
CID 144939598

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[[2-[(2S)-2-[[[2-(benzylamino)-2-oxoethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[[[2-[(2S)-2-[[[2-(benzylamino)-2-oxoethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]methyl]pyrrolidine-1-carboxylate (CID 10898124) is tert-butyl (2S)-2-[[[2-[(2S)-2-[[[2-(benzylamino)-2-oxoethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[[[2-[(2S)-2-[[[2-(benzylamino)-2-oxoethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[[[2-[(2S)-2-[[[2-(benzylamino)-2-oxoethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]methyl]pyrrolidine-1-carboxylate is Cc1cn(CC(=O)N(CC(=O)NCc2ccccc2)C[C@@H]2CCCN2C(=O)CN(C[C@@H]2CCCN2C(=O)OC(C)(C)C)C(=O)Cn2cc(C)c(=O)[nH]c2=O)c(=O)[nH]c1=O.
What is the InChIKey of tert-butyl (2S)-2-[[[2-[(2S)-2-[[[2-(benzylamino)-2-oxoethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]methyl]pyrrolidine-1-carboxylate?
The InChIKey is BKPMDKLHRFAEDD-KYJUHHDHSA-N. The full InChI is InChI=1S/C40H53N9O10/c1-26-18-46(37(56)42-35(26)54)23-32(51)44(22-31(50)41-17-28-11-7-6-8-12-28)20-29-13-9-15-48(29)34(53)25-45(33(52)24-47-19-27(2)36(55)43-38(47)57)21-30-14-10-16-49(30)39(58)59-40(3,4)5/h6-8,11-12,18-19,29-30H,9-10,13-17,20-25H2,1-5H3,(H,41,50)(H,42,54,56)(H,43,55,57)/t29-,30-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[[2-[(2S)-2-[[[2-(benzylamino)-2-oxoethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]methyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[[[2-[(2S)-2-[[[2-(benzylamino)-2-oxoethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 819.92 g/mol, XLogP of 0.07, 14 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[[2-[(2S)-2-[[[2-(benzylamino)-2-oxoethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 10898124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).