2-[4-[2-[3-[(2R)-4-[5-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrimidin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-oxopropoxy]ethyl]piperazin-1-yl]pyrimidine-5-carboxylic acid

C38H57N9O10 — CID 153276648

IUPAC2-[4-[2-[3-[(2R)-4-[5-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrimidin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-oxopropoxy]ethyl]piperazin-1-yl]pyrimidine-5-carboxylic acid
SMILESCC(C)(C)OC(=O)[C@H]1CN(c2ncc(CN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cn2)CCN1C(=O)CCOCCN1CCN(c2ncc(C(=O)O)cn2)CC1
InChIInChI=1S/C38H57N9O10/c1-36(2,3)55-31(51)28-25-45(33-39-20-26(21-40-33)24-47(34(52)56-37(4,5)6)35(53)57-38(7,8)9)15-16-46(28)29(48)10-18-54-19-17-43-11-13-44(14-12-43)32-41-22-27(23-42-32)30(49)50/h20-23,28H,10-19,24-25H2,1-9H3,(H,49,50)/t28-/m1/s1
InChIKeyQARLFXZFJRHLJC-MUUNZHRXSA-N
MW799.93 g/mol
LogP3.22
Rot. Bonds12

About 2-[4-[2-[3-[(2R)-4-[5-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrimidin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-oxopropoxy]ethyl]piperazin-1-yl]pyrimidine-5-carboxylic acid

2-[4-[2-[3-[(2R)-4-[5-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrimidin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-oxopropoxy]ethyl]piperazin-1-yl]pyrimidine-5-carboxylic acid (PubChem CID 153276648) has the molecular formula C38H57N9O10 and a molecular weight of 799.93 g/mol. Its IUPAC name is 2-[4-[2-[3-[(2R)-4-[5-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrimidin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-oxopropoxy]ethyl]piperazin-1-yl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[4-[2-[3-[(2R)-4-[5-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrimidin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-oxopropoxy]ethyl]piperazin-1-yl]pyrimidine-5-carboxylic acid
PubChem CID153276648
Molecular FormulaC38H57N9O10
Molecular Weight799.93 g/mol
Exact Mass799.42
IUPAC Name2-[4-[2-[3-[(2R)-4-[5-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrimidin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-oxopropoxy]ethyl]piperazin-1-yl]pyrimidine-5-carboxylic acid
SMILESCC(C)(C)OC(=O)[C@H]1CN(c2ncc(CN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cn2)CCN1C(=O)CCOCCN1CCN(c2ncc(C(=O)O)cn2)CC1
InChIInChI=1S/C38H57N9O10/c1-36(2,3)55-31(51)28-25-45(33-39-20-26(21-40-33)24-47(34(52)56-37(4,5)6)35(53)57-38(7,8)9)15-16-46(28)29(48)10-18-54-19-17-43-11-13-44(14-12-43)32-41-22-27(23-42-32)30(49)50/h20-23,28H,10-19,24-25H2,1-9H3,(H,49,50)/t28-/m1/s1
InChIKeyQARLFXZFJRHLJC-MUUNZHRXSA-N
XLogP3.22
TPSA210.26 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.93
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[3-[(2R)-4-[5-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrimidin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-oxopropoxy]ethyl]piperazin-1-yl]pyrimidine-5-carboxylic acid?
The IUPAC name of 2-[4-[2-[3-[(2R)-4-[5-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrimidin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-oxopropoxy]ethyl]piperazin-1-yl]pyrimidine-5-carboxylic acid (CID 153276648) is 2-[4-[2-[3-[(2R)-4-[5-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrimidin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-oxopropoxy]ethyl]piperazin-1-yl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[4-[2-[3-[(2R)-4-[5-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrimidin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-oxopropoxy]ethyl]piperazin-1-yl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[4-[2-[3-[(2R)-4-[5-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrimidin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-oxopropoxy]ethyl]piperazin-1-yl]pyrimidine-5-carboxylic acid is CC(C)(C)OC(=O)[C@H]1CN(c2ncc(CN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cn2)CCN1C(=O)CCOCCN1CCN(c2ncc(C(=O)O)cn2)CC1.
What is the InChIKey of 2-[4-[2-[3-[(2R)-4-[5-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrimidin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-oxopropoxy]ethyl]piperazin-1-yl]pyrimidine-5-carboxylic acid?
The InChIKey is QARLFXZFJRHLJC-MUUNZHRXSA-N. The full InChI is InChI=1S/C38H57N9O10/c1-36(2,3)55-31(51)28-25-45(33-39-20-26(21-40-33)24-47(34(52)56-37(4,5)6)35(53)57-38(7,8)9)15-16-46(28)29(48)10-18-54-19-17-43-11-13-44(14-12-43)32-41-22-27(23-42-32)30(49)50/h20-23,28H,10-19,24-25H2,1-9H3,(H,49,50)/t28-/m1/s1.
What are the key properties of 2-[4-[2-[3-[(2R)-4-[5-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrimidin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-oxopropoxy]ethyl]piperazin-1-yl]pyrimidine-5-carboxylic acid?
2-[4-[2-[3-[(2R)-4-[5-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrimidin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-oxopropoxy]ethyl]piperazin-1-yl]pyrimidine-5-carboxylic acid has a molecular weight of 799.93 g/mol, XLogP of 3.22, 12 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[3-[(2R)-4-[5-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrimidin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-oxopropoxy]ethyl]piperazin-1-yl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 153276648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).