1-[4-methyl-1-[[1-propan-2-yl-4-(propan-2-yloxycarbonylamino)piperidin-4-yl]methyl]piperazin-2-yl]propan-2-yl N-[4-[(3,4-dimethylpiperazin-1-yl)methyl]-1-sulfanylpiperidin-4-yl]carbamate

C34H66N8O4S — CID 134505986

IUPAC1-[4-methyl-1-[[1-propan-2-yl-4-(propan-2-yloxycarbonylamino)piperidin-4-yl]methyl]piperazin-2-yl]propan-2-yl N-[4-[(3,4-dimethylpiperazin-1-yl)methyl]-1-sulfanylpiperidin-4-yl]carbamate
SMILESCC(C)OC(=O)NC1(CN2CCN(C)CC2CC(C)OC(=O)NC2(CN3CCN(C)C(C)C3)CCN(S)CC2)CCN(C(C)C)CC1
InChIInChI=1S/C34H66N8O4S/c1-26(2)40-13-9-34(10-14-40,35-31(43)45-27(3)4)25-41-20-17-37(7)23-30(41)21-29(6)46-32(44)36-33(11-15-42(47)16-12-33)24-39-19-18-38(8)28(5)22-39/h26-30,47H,9-25H2,1-8H3,(H,35,43)(H,36,44)
InChIKeyVCJRXPVXDHNUAM-UHFFFAOYSA-N
MW683.02 g/mol
LogP2.80
Rot. Bonds11

About 1-[4-methyl-1-[[1-propan-2-yl-4-(propan-2-yloxycarbonylamino)piperidin-4-yl]methyl]piperazin-2-yl]propan-2-yl N-[4-[(3,4-dimethylpiperazin-1-yl)methyl]-1-sulfanylpiperidin-4-yl]carbamate

1-[4-methyl-1-[[1-propan-2-yl-4-(propan-2-yloxycarbonylamino)piperidin-4-yl]methyl]piperazin-2-yl]propan-2-yl N-[4-[(3,4-dimethylpiperazin-1-yl)methyl]-1-sulfanylpiperidin-4-yl]carbamate (PubChem CID 134505986) has the molecular formula C34H66N8O4S and a molecular weight of 683.02 g/mol. Its IUPAC name is 1-[4-methyl-1-[[1-propan-2-yl-4-(propan-2-yloxycarbonylamino)piperidin-4-yl]methyl]piperazin-2-yl]propan-2-yl N-[4-[(3,4-dimethylpiperazin-1-yl)methyl]-1-sulfanylpiperidin-4-yl]carbamate.

Molecular Properties

Compound Name1-[4-methyl-1-[[1-propan-2-yl-4-(propan-2-yloxycarbonylamino)piperidin-4-yl]methyl]piperazin-2-yl]propan-2-yl N-[4-[(3,4-dimethylpiperazin-1-yl)methyl]-1-sulfanylpiperidin-4-yl]carbamate
PubChem CID134505986
Molecular FormulaC34H66N8O4S
Molecular Weight683.02 g/mol
Exact Mass682.49
IUPAC Name1-[4-methyl-1-[[1-propan-2-yl-4-(propan-2-yloxycarbonylamino)piperidin-4-yl]methyl]piperazin-2-yl]propan-2-yl N-[4-[(3,4-dimethylpiperazin-1-yl)methyl]-1-sulfanylpiperidin-4-yl]carbamate
SMILESCC(C)OC(=O)NC1(CN2CCN(C)CC2CC(C)OC(=O)NC2(CN3CCN(C)C(C)C3)CCN(S)CC2)CCN(C(C)C)CC1
InChIInChI=1S/C34H66N8O4S/c1-26(2)40-13-9-34(10-14-40,35-31(43)45-27(3)4)25-41-20-17-37(7)23-30(41)21-29(6)46-32(44)36-33(11-15-42(47)16-12-33)24-39-19-18-38(8)28(5)22-39/h26-30,47H,9-25H2,1-8H3,(H,35,43)(H,36,44)
InChIKeyVCJRXPVXDHNUAM-UHFFFAOYSA-N
XLogP2.80
TPSA96.10 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.02
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-methyl-1-[[1-propan-2-yl-4-(propan-2-yloxycarbonylamino)piperidin-4-yl]methyl]piperazin-2-yl]propan-2-yl N-[4-[(3,4-dimethylpiperazin-1-yl)methyl]-1-sulfanylpiperidin-4-yl]carbamate?
The IUPAC name of 1-[4-methyl-1-[[1-propan-2-yl-4-(propan-2-yloxycarbonylamino)piperidin-4-yl]methyl]piperazin-2-yl]propan-2-yl N-[4-[(3,4-dimethylpiperazin-1-yl)methyl]-1-sulfanylpiperidin-4-yl]carbamate (CID 134505986) is 1-[4-methyl-1-[[1-propan-2-yl-4-(propan-2-yloxycarbonylamino)piperidin-4-yl]methyl]piperazin-2-yl]propan-2-yl N-[4-[(3,4-dimethylpiperazin-1-yl)methyl]-1-sulfanylpiperidin-4-yl]carbamate.
What is the SMILES notation for 1-[4-methyl-1-[[1-propan-2-yl-4-(propan-2-yloxycarbonylamino)piperidin-4-yl]methyl]piperazin-2-yl]propan-2-yl N-[4-[(3,4-dimethylpiperazin-1-yl)methyl]-1-sulfanylpiperidin-4-yl]carbamate?
The canonical SMILES for 1-[4-methyl-1-[[1-propan-2-yl-4-(propan-2-yloxycarbonylamino)piperidin-4-yl]methyl]piperazin-2-yl]propan-2-yl N-[4-[(3,4-dimethylpiperazin-1-yl)methyl]-1-sulfanylpiperidin-4-yl]carbamate is CC(C)OC(=O)NC1(CN2CCN(C)CC2CC(C)OC(=O)NC2(CN3CCN(C)C(C)C3)CCN(S)CC2)CCN(C(C)C)CC1.
What is the InChIKey of 1-[4-methyl-1-[[1-propan-2-yl-4-(propan-2-yloxycarbonylamino)piperidin-4-yl]methyl]piperazin-2-yl]propan-2-yl N-[4-[(3,4-dimethylpiperazin-1-yl)methyl]-1-sulfanylpiperidin-4-yl]carbamate?
The InChIKey is VCJRXPVXDHNUAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H66N8O4S/c1-26(2)40-13-9-34(10-14-40,35-31(43)45-27(3)4)25-41-20-17-37(7)23-30(41)21-29(6)46-32(44)36-33(11-15-42(47)16-12-33)24-39-19-18-38(8)28(5)22-39/h26-30,47H,9-25H2,1-8H3,(H,35,43)(H,36,44).
What are the key properties of 1-[4-methyl-1-[[1-propan-2-yl-4-(propan-2-yloxycarbonylamino)piperidin-4-yl]methyl]piperazin-2-yl]propan-2-yl N-[4-[(3,4-dimethylpiperazin-1-yl)methyl]-1-sulfanylpiperidin-4-yl]carbamate?
1-[4-methyl-1-[[1-propan-2-yl-4-(propan-2-yloxycarbonylamino)piperidin-4-yl]methyl]piperazin-2-yl]propan-2-yl N-[4-[(3,4-dimethylpiperazin-1-yl)methyl]-1-sulfanylpiperidin-4-yl]carbamate has a molecular weight of 683.02 g/mol, XLogP of 2.80, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methyl-1-[[1-propan-2-yl-4-(propan-2-yloxycarbonylamino)piperidin-4-yl]methyl]piperazin-2-yl]propan-2-yl N-[4-[(3,4-dimethylpiperazin-1-yl)methyl]-1-sulfanylpiperidin-4-yl]carbamate is sourced from PubChem (CID 134505986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).