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

C33H51N11O6 — CID 6482412

IUPACN-[(2S)-1-[[(3S)-1-[[(2S)-3-cyclohexyl-1-[[(3S)-1,2-dioxo-1-(2H-tetrazol-5-ylmethylamino)pentan-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrazine-2-carboxamide
SMILESCC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)C(NC(=O)[C@H](CC(C)C)NC(=O)c1cnccn1)[C@@H](C)CC)C(=O)C(=O)NCc1nn[nH]n1
InChIInChI=1S/C33H51N11O6/c1-6-20(5)27(40-30(47)23(15-19(3)4)38-31(48)25-17-34-13-14-35-25)32(49)39-24(16-21-11-9-8-10-12-21)29(46)37-22(7-2)28(45)33(50)36-18-26-41-43-44-42-26/h13-14,17,19-24,27H,6-12,15-16,18H2,1-5H3,(H,36,50)(H,37,46)(H,38,48)(H,39,49)(H,40,47)(H,41,42,43,44)/t20-,22-,23-,24-,27?/m0/s1
InChIKeyAMYSFGSIGMNXKX-MVJLQHTOSA-N
MW697.84 g/mol
LogP0.90
Rot. Bonds19

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

N-[(2S)-1-[[(3S)-1-[[(2S)-3-cyclohexyl-1-[[(3S)-1,2-dioxo-1-(2H-tetrazol-5-ylmethylamino)pentan-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrazine-2-carboxamide (PubChem CID 6482412) has the molecular formula C33H51N11O6 and a molecular weight of 697.84 g/mol. Its IUPAC name is N-[(2S)-1-[[(3S)-1-[[(2S)-3-cyclohexyl-1-[[(3S)-1,2-dioxo-1-(2H-tetrazol-5-ylmethylamino)pentan-3-yl]amino]-1-oxopropan-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-[[(3S)-1-[[(2S)-3-cyclohexyl-1-[[(3S)-1,2-dioxo-1-(2H-tetrazol-5-ylmethylamino)pentan-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrazine-2-carboxamide
PubChem CID6482412
Molecular FormulaC33H51N11O6
Molecular Weight697.84 g/mol
Exact Mass697.40
IUPAC NameN-[(2S)-1-[[(3S)-1-[[(2S)-3-cyclohexyl-1-[[(3S)-1,2-dioxo-1-(2H-tetrazol-5-ylmethylamino)pentan-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrazine-2-carboxamide
SMILESCC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)C(NC(=O)[C@H](CC(C)C)NC(=O)c1cnccn1)[C@@H](C)CC)C(=O)C(=O)NCc1nn[nH]n1
InChIInChI=1S/C33H51N11O6/c1-6-20(5)27(40-30(47)23(15-19(3)4)38-31(48)25-17-34-13-14-35-25)32(49)39-24(16-21-11-9-8-10-12-21)29(46)37-22(7-2)28(45)33(50)36-18-26-41-43-44-42-26/h13-14,17,19-24,27H,6-12,15-16,18H2,1-5H3,(H,36,50)(H,37,46)(H,38,48)(H,39,49)(H,40,47)(H,41,42,43,44)/t20-,22-,23-,24-,27?/m0/s1
InChIKeyAMYSFGSIGMNXKX-MVJLQHTOSA-N
XLogP0.90
TPSA242.81 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500697.84
LogP ≤ 50.90
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze N-[(2S)-1-[[(3S)-1-[[(2S)-3-cyclohexyl-1-[[(3S)-1,2-dioxo-1-(2H-tetrazol-5-ylmethylamino)pentan-3-yl]amino]-1-oxopropan-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-[[(3S)-1-[[(2S)-3-cyclohexyl-1-[[(3S)-1,2-dioxo-1-(2H-tetrazol-5-ylmethylamino)pentan-3-yl]amino]-1-oxopropan-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-[[(3S)-1-[[(2S)-3-cyclohexyl-1-[[(3S)-1,2-dioxo-1-(2H-tetrazol-5-ylmethylamino)pentan-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrazine-2-carboxamide (CID 6482412) is N-[(2S)-1-[[(3S)-1-[[(2S)-3-cyclohexyl-1-[[(3S)-1,2-dioxo-1-(2H-tetrazol-5-ylmethylamino)pentan-3-yl]amino]-1-oxopropan-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-[[(3S)-1-[[(2S)-3-cyclohexyl-1-[[(3S)-1,2-dioxo-1-(2H-tetrazol-5-ylmethylamino)pentan-3-yl]amino]-1-oxopropan-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-[[(3S)-1-[[(2S)-3-cyclohexyl-1-[[(3S)-1,2-dioxo-1-(2H-tetrazol-5-ylmethylamino)pentan-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrazine-2-carboxamide is CC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)C(NC(=O)[C@H](CC(C)C)NC(=O)c1cnccn1)[C@@H](C)CC)C(=O)C(=O)NCc1nn[nH]n1.
What is the InChIKey of N-[(2S)-1-[[(3S)-1-[[(2S)-3-cyclohexyl-1-[[(3S)-1,2-dioxo-1-(2H-tetrazol-5-ylmethylamino)pentan-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrazine-2-carboxamide?
The InChIKey is AMYSFGSIGMNXKX-MVJLQHTOSA-N. The full InChI is InChI=1S/C33H51N11O6/c1-6-20(5)27(40-30(47)23(15-19(3)4)38-31(48)25-17-34-13-14-35-25)32(49)39-24(16-21-11-9-8-10-12-21)29(46)37-22(7-2)28(45)33(50)36-18-26-41-43-44-42-26/h13-14,17,19-24,27H,6-12,15-16,18H2,1-5H3,(H,36,50)(H,37,46)(H,38,48)(H,39,49)(H,40,47)(H,41,42,43,44)/t20-,22-,23-,24-,27?/m0/s1.
What are the key properties of N-[(2S)-1-[[(3S)-1-[[(2S)-3-cyclohexyl-1-[[(3S)-1,2-dioxo-1-(2H-tetrazol-5-ylmethylamino)pentan-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrazine-2-carboxamide?
N-[(2S)-1-[[(3S)-1-[[(2S)-3-cyclohexyl-1-[[(3S)-1,2-dioxo-1-(2H-tetrazol-5-ylmethylamino)pentan-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrazine-2-carboxamide has a molecular weight of 697.84 g/mol, XLogP of 0.90, 19 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(3S)-1-[[(2S)-3-cyclohexyl-1-[[(3S)-1,2-dioxo-1-(2H-tetrazol-5-ylmethylamino)pentan-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 6482412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).