N-[(2S)-1-[[(2S,3S)-1-[[(2S)-3-cyclohexyl-1-oxo-1-[[(3S)-1,1,1-trifluoro-4,5-dioxo-5-(2H-tetrazol-5-ylmethylamino)pentan-3-yl]amino]propan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrazine-2-carboxamide

C33H48F3N11O6 — CID 10169339

IUPACN-[(2S)-1-[[(2S,3S)-1-[[(2S)-3-cyclohexyl-1-oxo-1-[[(3S)-1,1,1-trifluoro-4,5-dioxo-5-(2H-tetrazol-5-ylmethylamino)pentan-3-yl]amino]propan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrazine-2-carboxamide
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)c1cnccn1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC(F)(F)F)C(=O)C(=O)NCc1nn[nH]n1
InChIInChI=1S/C33H48F3N11O6/c1-5-19(4)26(43-29(50)21(13-18(2)3)40-30(51)24-16-37-11-12-38-24)31(52)41-22(14-20-9-7-6-8-10-20)28(49)42-23(15-33(34,35)36)27(48)32(53)39-17-25-44-46-47-45-25/h11-12,16,18-23,26H,5-10,13-15,17H2,1-4H3,(H,39,53)(H,40,51)(H,41,52)(H,42,49)(H,43,50)(H,44,45,46,47)/t19-,21-,22-,23-,26-/m0/s1
InChIKeyLVCONRJGBTUCHX-OPTWNZHXSA-N
MW751.81 g/mol
LogP1.44
Rot. Bonds19

About N-[(2S)-1-[[(2S,3S)-1-[[(2S)-3-cyclohexyl-1-oxo-1-[[(3S)-1,1,1-trifluoro-4,5-dioxo-5-(2H-tetrazol-5-ylmethylamino)pentan-3-yl]amino]propan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrazine-2-carboxamide

N-[(2S)-1-[[(2S,3S)-1-[[(2S)-3-cyclohexyl-1-oxo-1-[[(3S)-1,1,1-trifluoro-4,5-dioxo-5-(2H-tetrazol-5-ylmethylamino)pentan-3-yl]amino]propan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrazine-2-carboxamide (PubChem CID 10169339) has the molecular formula C33H48F3N11O6 and a molecular weight of 751.81 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S,3S)-1-[[(2S)-3-cyclohexyl-1-oxo-1-[[(3S)-1,1,1-trifluoro-4,5-dioxo-5-(2H-tetrazol-5-ylmethylamino)pentan-3-yl]amino]propan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(2S,3S)-1-[[(2S)-3-cyclohexyl-1-oxo-1-[[(3S)-1,1,1-trifluoro-4,5-dioxo-5-(2H-tetrazol-5-ylmethylamino)pentan-3-yl]amino]propan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrazine-2-carboxamide
PubChem CID10169339
Molecular FormulaC33H48F3N11O6
Molecular Weight751.81 g/mol
Exact Mass751.37
IUPAC NameN-[(2S)-1-[[(2S,3S)-1-[[(2S)-3-cyclohexyl-1-oxo-1-[[(3S)-1,1,1-trifluoro-4,5-dioxo-5-(2H-tetrazol-5-ylmethylamino)pentan-3-yl]amino]propan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrazine-2-carboxamide
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)c1cnccn1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC(F)(F)F)C(=O)C(=O)NCc1nn[nH]n1
InChIInChI=1S/C33H48F3N11O6/c1-5-19(4)26(43-29(50)21(13-18(2)3)40-30(51)24-16-37-11-12-38-24)31(52)41-22(14-20-9-7-6-8-10-20)28(49)42-23(15-33(34,35)36)27(48)32(53)39-17-25-44-46-47-45-25/h11-12,16,18-23,26H,5-10,13-15,17H2,1-4H3,(H,39,53)(H,40,51)(H,41,52)(H,42,49)(H,43,50)(H,44,45,46,47)/t19-,21-,22-,23-,26-/m0/s1
InChIKeyLVCONRJGBTUCHX-OPTWNZHXSA-N
XLogP1.44
TPSA242.81 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500751.81
LogP ≤ 51.44
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze N-[(2S)-1-[[(2S,3S)-1-[[(2S)-3-cyclohexyl-1-oxo-1-[[(3S)-1,1,1-trifluoro-4,5-dioxo-5-(2H-tetrazol-5-ylmethylamino)pentan-3-yl]amino]propan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrazine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2S,3S)-1-[[(2S)-3-cyclohexyl-1-oxo-1-[[(3S)-1,1,1-trifluoro-4,5-dioxo-5-(2H-tetrazol-5-ylmethylamino)pentan-3-yl]amino]propan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrazine-2-carboxamide?
The IUPAC name of N-[(2S)-1-[[(2S,3S)-1-[[(2S)-3-cyclohexyl-1-oxo-1-[[(3S)-1,1,1-trifluoro-4,5-dioxo-5-(2H-tetrazol-5-ylmethylamino)pentan-3-yl]amino]propan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrazine-2-carboxamide (CID 10169339) is N-[(2S)-1-[[(2S,3S)-1-[[(2S)-3-cyclohexyl-1-oxo-1-[[(3S)-1,1,1-trifluoro-4,5-dioxo-5-(2H-tetrazol-5-ylmethylamino)pentan-3-yl]amino]propan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrazine-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-[[(2S,3S)-1-[[(2S)-3-cyclohexyl-1-oxo-1-[[(3S)-1,1,1-trifluoro-4,5-dioxo-5-(2H-tetrazol-5-ylmethylamino)pentan-3-yl]amino]propan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrazine-2-carboxamide?
The canonical SMILES for N-[(2S)-1-[[(2S,3S)-1-[[(2S)-3-cyclohexyl-1-oxo-1-[[(3S)-1,1,1-trifluoro-4,5-dioxo-5-(2H-tetrazol-5-ylmethylamino)pentan-3-yl]amino]propan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrazine-2-carboxamide is CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)c1cnccn1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC(F)(F)F)C(=O)C(=O)NCc1nn[nH]n1.
What is the InChIKey of N-[(2S)-1-[[(2S,3S)-1-[[(2S)-3-cyclohexyl-1-oxo-1-[[(3S)-1,1,1-trifluoro-4,5-dioxo-5-(2H-tetrazol-5-ylmethylamino)pentan-3-yl]amino]propan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrazine-2-carboxamide?
The InChIKey is LVCONRJGBTUCHX-OPTWNZHXSA-N. The full InChI is InChI=1S/C33H48F3N11O6/c1-5-19(4)26(43-29(50)21(13-18(2)3)40-30(51)24-16-37-11-12-38-24)31(52)41-22(14-20-9-7-6-8-10-20)28(49)42-23(15-33(34,35)36)27(48)32(53)39-17-25-44-46-47-45-25/h11-12,16,18-23,26H,5-10,13-15,17H2,1-4H3,(H,39,53)(H,40,51)(H,41,52)(H,42,49)(H,43,50)(H,44,45,46,47)/t19-,21-,22-,23-,26-/m0/s1.
What are the key properties of N-[(2S)-1-[[(2S,3S)-1-[[(2S)-3-cyclohexyl-1-oxo-1-[[(3S)-1,1,1-trifluoro-4,5-dioxo-5-(2H-tetrazol-5-ylmethylamino)pentan-3-yl]amino]propan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrazine-2-carboxamide?
N-[(2S)-1-[[(2S,3S)-1-[[(2S)-3-cyclohexyl-1-oxo-1-[[(3S)-1,1,1-trifluoro-4,5-dioxo-5-(2H-tetrazol-5-ylmethylamino)pentan-3-yl]amino]propan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrazine-2-carboxamide has a molecular weight of 751.81 g/mol, XLogP of 1.44, 19 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(2S,3S)-1-[[(2S)-3-cyclohexyl-1-oxo-1-[[(3S)-1,1,1-trifluoro-4,5-dioxo-5-(2H-tetrazol-5-ylmethylamino)pentan-3-yl]amino]propan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 10169339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).