tert-butyl (2R,5S)-5-[[2-(2-hydroxyethoxy)ethyl-methylamino]methyl]-4-[2-[4-(6-methoxy-1-methylindole-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-2-methylpiperazine-1-carboxylate

C33H52N6O7 — CID 150050180

IUPACtert-butyl (2R,5S)-5-[[2-(2-hydroxyethoxy)ethyl-methylamino]methyl]-4-[2-[4-(6-methoxy-1-methylindole-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-2-methylpiperazine-1-carboxylate
SMILESCOc1ccc2cc(C(=O)N3CCN(C(=O)CN4C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@@H]4CN(C)CCOCCO)CC3)n(C)c2c1
InChIInChI=1S/C33H52N6O7/c1-24-20-38(26(21-34(5)14-16-45-17-15-40)22-39(24)32(43)46-33(2,3)4)23-30(41)36-10-12-37(13-11-36)31(42)29-18-25-8-9-27(44-7)19-28(25)35(29)6/h8-9,18-19,24,26,40H,10-17,20-23H2,1-7H3/t24-,26+/m1/s1
InChIKeyDLDMMXKDFVRJRD-RSXGOPAZSA-N
MW644.81 g/mol
LogP1.72
Rot. Bonds11

About tert-butyl (2R,5S)-5-[[2-(2-hydroxyethoxy)ethyl-methylamino]methyl]-4-[2-[4-(6-methoxy-1-methylindole-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-2-methylpiperazine-1-carboxylate

tert-butyl (2R,5S)-5-[[2-(2-hydroxyethoxy)ethyl-methylamino]methyl]-4-[2-[4-(6-methoxy-1-methylindole-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-2-methylpiperazine-1-carboxylate (PubChem CID 150050180) has the molecular formula C33H52N6O7 and a molecular weight of 644.81 g/mol. Its IUPAC name is tert-butyl (2R,5S)-5-[[2-(2-hydroxyethoxy)ethyl-methylamino]methyl]-4-[2-[4-(6-methoxy-1-methylindole-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,5S)-5-[[2-(2-hydroxyethoxy)ethyl-methylamino]methyl]-4-[2-[4-(6-methoxy-1-methylindole-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-2-methylpiperazine-1-carboxylate
PubChem CID150050180
Molecular FormulaC33H52N6O7
Molecular Weight644.81 g/mol
Exact Mass644.39
IUPAC Nametert-butyl (2R,5S)-5-[[2-(2-hydroxyethoxy)ethyl-methylamino]methyl]-4-[2-[4-(6-methoxy-1-methylindole-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-2-methylpiperazine-1-carboxylate
SMILESCOc1ccc2cc(C(=O)N3CCN(C(=O)CN4C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@@H]4CN(C)CCOCCO)CC3)n(C)c2c1
InChIInChI=1S/C33H52N6O7/c1-24-20-38(26(21-34(5)14-16-45-17-15-40)22-39(24)32(43)46-33(2,3)4)23-30(41)36-10-12-37(13-11-36)31(42)29-18-25-8-9-27(44-7)19-28(25)35(29)6/h8-9,18-19,24,26,40H,10-17,20-23H2,1-7H3/t24-,26+/m1/s1
InChIKeyDLDMMXKDFVRJRD-RSXGOPAZSA-N
XLogP1.72
TPSA120.26 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.81
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tert-butyl (2R,5S)-5-[[2-(2-hydroxyethoxy)ethyl-methylamino]methyl]-4-[2-[4-(6-methoxy-1-methylindole-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-2-methylpiperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5S)-5-[[2-(2-hydroxyethoxy)ethyl-methylamino]methyl]-4-[2-[4-(6-methoxy-1-methylindole-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R,5S)-5-[[2-(2-hydroxyethoxy)ethyl-methylamino]methyl]-4-[2-[4-(6-methoxy-1-methylindole-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-2-methylpiperazine-1-carboxylate (CID 150050180) is tert-butyl (2R,5S)-5-[[2-(2-hydroxyethoxy)ethyl-methylamino]methyl]-4-[2-[4-(6-methoxy-1-methylindole-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,5S)-5-[[2-(2-hydroxyethoxy)ethyl-methylamino]methyl]-4-[2-[4-(6-methoxy-1-methylindole-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,5S)-5-[[2-(2-hydroxyethoxy)ethyl-methylamino]methyl]-4-[2-[4-(6-methoxy-1-methylindole-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-2-methylpiperazine-1-carboxylate is COc1ccc2cc(C(=O)N3CCN(C(=O)CN4C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@@H]4CN(C)CCOCCO)CC3)n(C)c2c1.
What is the InChIKey of tert-butyl (2R,5S)-5-[[2-(2-hydroxyethoxy)ethyl-methylamino]methyl]-4-[2-[4-(6-methoxy-1-methylindole-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-2-methylpiperazine-1-carboxylate?
The InChIKey is DLDMMXKDFVRJRD-RSXGOPAZSA-N. The full InChI is InChI=1S/C33H52N6O7/c1-24-20-38(26(21-34(5)14-16-45-17-15-40)22-39(24)32(43)46-33(2,3)4)23-30(41)36-10-12-37(13-11-36)31(42)29-18-25-8-9-27(44-7)19-28(25)35(29)6/h8-9,18-19,24,26,40H,10-17,20-23H2,1-7H3/t24-,26+/m1/s1.
What are the key properties of tert-butyl (2R,5S)-5-[[2-(2-hydroxyethoxy)ethyl-methylamino]methyl]-4-[2-[4-(6-methoxy-1-methylindole-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-2-methylpiperazine-1-carboxylate?
tert-butyl (2R,5S)-5-[[2-(2-hydroxyethoxy)ethyl-methylamino]methyl]-4-[2-[4-(6-methoxy-1-methylindole-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-2-methylpiperazine-1-carboxylate has a molecular weight of 644.81 g/mol, XLogP of 1.72, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,5S)-5-[[2-(2-hydroxyethoxy)ethyl-methylamino]methyl]-4-[2-[4-(6-methoxy-1-methylindole-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 150050180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).