N-[(2R)-1-[(2S,4S)-2-[[1-amino-7-[[hydroxy(phenylmethoxy)methyl]amino]-1,2-dioxoheptan-3-yl]carbamoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidin-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]-1,2-oxazole-4-carboxamide

C38H53N9O9 — CID 163472986

About N-[(2R)-1-[(2S,4S)-2-[[1-amino-7-[[hydroxy(phenylmethoxy)methyl]amino]-1,2-dioxoheptan-3-yl]carbamoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidin-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]-1,2-oxazole-4-carboxamide

N-[(2R)-1-[(2S,4S)-2-[[1-amino-7-[[hydroxy(phenylmethoxy)methyl]amino]-1,2-dioxoheptan-3-yl]carbamoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidin-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]-1,2-oxazole-4-carboxamide (PubChem CID 163472986) has the molecular formula C38H53N9O9 and a molecular weight of 779.90 g/mol. Its IUPAC name is N-[(2R)-1-[(2S,4S)-2-[[1-amino-7-[[hydroxy(phenylmethoxy)methyl]amino]-1,2-dioxoheptan-3-yl]carbamoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidin-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]-1,2-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[(2R)-1-[(2S,4S)-2-[[1-amino-7-[[hydroxy(phenylmethoxy)methyl]amino]-1,2-dioxoheptan-3-yl]carbamoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidin-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]-1,2-oxazole-4-carboxamide
• PubChem CID: 163472986
• Molecular Formula: C38H53N9O9
• Molecular Weight: 779.90 g/mol
• Exact Mass: 779.40
• IUPAC Name: N-[(2R)-1-[(2S,4S)-2-[[1-amino-7-[[hydroxy(phenylmethoxy)methyl]amino]-1,2-dioxoheptan-3-yl]carbamoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidin-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]-1,2-oxazole-4-carboxamide
• SMILES: CC(C)(O)c1cnnn1[C@H]1C[C@@H](C(=O)NC(CCCCNC(O)OCc2ccccc2)C(=O)C(N)=O)N(C(=O)[C@@H](CC2CCCCC2)NC(=O)c2cnoc2)C1
• InChI: InChI=1S/C38H53N9O9/c1-38(2,54)31-20-41-45-47(31)27-18-30(46(21-27)36(52)29(17-24-11-5-3-6-12-24)44-34(50)26-19-42-56-23-26)35(51)43-28(32(48)33(39)49)15-9-10-16-40-37(53)55-22-25-13-7-4-8-14-25/h4,7-8,13-14,19-20,23-24,27-30,37,40,53-54H,3,5-6,9-12,15-18,21-22H2,1-2H3,(H2,39,49)(H,43,51)(H,44,50)/t27-,28?,29+,30-,37?/m0/s1
• InChIKey: BYCCURLZVJZOMQ-GHFUKZTJSA-N
• XLogP: 1.20
• TPSA: 257.13 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 20
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	779.90
LogP ≤ 5	1.20
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[(2S,4S)-2-[[1-amino-7-[[hydroxy(phenylmethoxy)methyl]amino]-1,2-dioxoheptan-3-yl]carbamoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidin-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]-1,2-oxazole-4-carboxamide?

The IUPAC name of N-[(2R)-1-[(2S,4S)-2-[[1-amino-7-[[hydroxy(phenylmethoxy)methyl]amino]-1,2-dioxoheptan-3-yl]carbamoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidin-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]-1,2-oxazole-4-carboxamide (CID 163472986) is N-[(2R)-1-[(2S,4S)-2-[[1-amino-7-[[hydroxy(phenylmethoxy)methyl]amino]-1,2-dioxoheptan-3-yl]carbamoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidin-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]-1,2-oxazole-4-carboxamide.

What is the SMILES notation for N-[(2R)-1-[(2S,4S)-2-[[1-amino-7-[[hydroxy(phenylmethoxy)methyl]amino]-1,2-dioxoheptan-3-yl]carbamoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidin-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]-1,2-oxazole-4-carboxamide?

The canonical SMILES for N-[(2R)-1-[(2S,4S)-2-[[1-amino-7-[[hydroxy(phenylmethoxy)methyl]amino]-1,2-dioxoheptan-3-yl]carbamoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidin-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]-1,2-oxazole-4-carboxamide is CC(C)(O)c1cnnn1[C@H]1C[C@@H](C(=O)NC(CCCCNC(O)OCc2ccccc2)C(=O)C(N)=O)N(C(=O)[C@@H](CC2CCCCC2)NC(=O)c2cnoc2)C1.

What is the InChIKey of N-[(2R)-1-[(2S,4S)-2-[[1-amino-7-[[hydroxy(phenylmethoxy)methyl]amino]-1,2-dioxoheptan-3-yl]carbamoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidin-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]-1,2-oxazole-4-carboxamide?

The InChIKey is BYCCURLZVJZOMQ-GHFUKZTJSA-N. The full InChI is InChI=1S/C38H53N9O9/c1-38(2,54)31-20-41-45-47(31)27-18-30(46(21-27)36(52)29(17-24-11-5-3-6-12-24)44-34(50)26-19-42-56-23-26)35(51)43-28(32(48)33(39)49)15-9-10-16-40-37(53)55-22-25-13-7-4-8-14-25/h4,7-8,13-14,19-20,23-24,27-30,37,40,53-54H,3,5-6,9-12,15-18,21-22H2,1-2H3,(H2,39,49)(H,43,51)(H,44,50)/t27-,28?,29+,30-,37?/m0/s1.

What are the key properties of N-[(2R)-1-[(2S,4S)-2-[[1-amino-7-[[hydroxy(phenylmethoxy)methyl]amino]-1,2-dioxoheptan-3-yl]carbamoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidin-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]-1,2-oxazole-4-carboxamide?

N-[(2R)-1-[(2S,4S)-2-[[1-amino-7-[[hydroxy(phenylmethoxy)methyl]amino]-1,2-dioxoheptan-3-yl]carbamoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidin-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]-1,2-oxazole-4-carboxamide has a molecular weight of 779.90 g/mol, XLogP of 1.20, 20 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-[(2S,4S)-2-[[1-amino-7-[[hydroxy(phenylmethoxy)methyl]amino]-1,2-dioxoheptan-3-yl]carbamoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidin-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 163472986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).