methyl (3R,4S)-4-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]-3-(propan-2-yloxycarbonylamino)piperidine-1-carboxylate

C18H24ClN5O6 — CID 71152228

IUPACmethyl (3R,4S)-4-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]-3-(propan-2-yloxycarbonylamino)piperidine-1-carboxylate
SMILESCOC(=O)N1CC[C@H](NC(=O)C(=O)Nc2ccc(Cl)cn2)[C@H](NC(=O)OC(C)C)C1
InChIInChI=1S/C18H24ClN5O6/c1-10(2)30-17(27)22-13-9-24(18(28)29-3)7-6-12(13)21-15(25)16(26)23-14-5-4-11(19)8-20-14/h4-5,8,10,12-13H,6-7,9H2,1-3H3,(H,21,25)(H,22,27)(H,20,23,26)/t12-,13+/m0/s1
InChIKeyCRAMTDDTSAJSSF-QWHCGFSZSA-N
MW441.87 g/mol
LogP1.13
Rot. Bonds4

About methyl (3R,4S)-4-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]-3-(propan-2-yloxycarbonylamino)piperidine-1-carboxylate

methyl (3R,4S)-4-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]-3-(propan-2-yloxycarbonylamino)piperidine-1-carboxylate (PubChem CID 71152228) has the molecular formula C18H24ClN5O6 and a molecular weight of 441.87 g/mol. Its IUPAC name is methyl (3R,4S)-4-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]-3-(propan-2-yloxycarbonylamino)piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4S)-4-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]-3-(propan-2-yloxycarbonylamino)piperidine-1-carboxylate
PubChem CID71152228
Molecular FormulaC18H24ClN5O6
Molecular Weight441.87 g/mol
Exact Mass441.14
IUPAC Namemethyl (3R,4S)-4-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]-3-(propan-2-yloxycarbonylamino)piperidine-1-carboxylate
SMILESCOC(=O)N1CC[C@H](NC(=O)C(=O)Nc2ccc(Cl)cn2)[C@H](NC(=O)OC(C)C)C1
InChIInChI=1S/C18H24ClN5O6/c1-10(2)30-17(27)22-13-9-24(18(28)29-3)7-6-12(13)21-15(25)16(26)23-14-5-4-11(19)8-20-14/h4-5,8,10,12-13H,6-7,9H2,1-3H3,(H,21,25)(H,22,27)(H,20,23,26)/t12-,13+/m0/s1
InChIKeyCRAMTDDTSAJSSF-QWHCGFSZSA-N
XLogP1.13
TPSA138.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.87
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (3R,4S)-4-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]-3-(propan-2-yloxycarbonylamino)piperidine-1-carboxylate?
The IUPAC name of methyl (3R,4S)-4-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]-3-(propan-2-yloxycarbonylamino)piperidine-1-carboxylate (CID 71152228) is methyl (3R,4S)-4-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]-3-(propan-2-yloxycarbonylamino)piperidine-1-carboxylate.
What is the SMILES notation for methyl (3R,4S)-4-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]-3-(propan-2-yloxycarbonylamino)piperidine-1-carboxylate?
The canonical SMILES for methyl (3R,4S)-4-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]-3-(propan-2-yloxycarbonylamino)piperidine-1-carboxylate is COC(=O)N1CC[C@H](NC(=O)C(=O)Nc2ccc(Cl)cn2)[C@H](NC(=O)OC(C)C)C1.
What is the InChIKey of methyl (3R,4S)-4-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]-3-(propan-2-yloxycarbonylamino)piperidine-1-carboxylate?
The InChIKey is CRAMTDDTSAJSSF-QWHCGFSZSA-N. The full InChI is InChI=1S/C18H24ClN5O6/c1-10(2)30-17(27)22-13-9-24(18(28)29-3)7-6-12(13)21-15(25)16(26)23-14-5-4-11(19)8-20-14/h4-5,8,10,12-13H,6-7,9H2,1-3H3,(H,21,25)(H,22,27)(H,20,23,26)/t12-,13+/m0/s1.
What are the key properties of methyl (3R,4S)-4-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]-3-(propan-2-yloxycarbonylamino)piperidine-1-carboxylate?
methyl (3R,4S)-4-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]-3-(propan-2-yloxycarbonylamino)piperidine-1-carboxylate has a molecular weight of 441.87 g/mol, XLogP of 1.13, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4S)-4-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]-3-(propan-2-yloxycarbonylamino)piperidine-1-carboxylate is sourced from PubChem (CID 71152228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).