(2S)-N-[(2S,4S)-3-hydroxy-4-[[(2S)-3-methyl-2-[[2-(pyridin-2-ylamino)acetyl]amino]butanoyl]amino]-1,5-diphenylpentan-2-yl]-3-methyl-2-[[2-(pyridin-2-ylamino)acetyl]amino]butanamide

C41H52N8O5 — CID 22865364

IUPAC(2S)-N-[(2S,4S)-3-hydroxy-4-[[(2S)-3-methyl-2-[[2-(pyridin-2-ylamino)acetyl]amino]butanoyl]amino]-1,5-diphenylpentan-2-yl]-3-methyl-2-[[2-(pyridin-2-ylamino)acetyl]amino]butanamide
SMILESCC(C)[C@H](NC(=O)CNc1ccccn1)C(=O)N[C@@H](Cc1ccccc1)C(O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNc1ccccn1)C(C)C
InChIInChI=1S/C41H52N8O5/c1-27(2)37(48-35(50)25-44-33-19-11-13-21-42-33)40(53)46-31(23-29-15-7-5-8-16-29)39(52)32(24-30-17-9-6-10-18-30)47-41(54)38(28(3)4)49-36(51)26-45-34-20-12-14-22-43-34/h5-22,27-28,31-32,37-39,52H,23-26H2,1-4H3,(H,42,44)(H,43,45)(H,46,53)(H,47,54)(H,48,50)(H,49,51)/t31-,32-,37-,38-/m0/s1
InChIKeyIUYFZCYDNCMYSZ-BHBXGUOQSA-N
MW736.92 g/mol
LogP3.10
Rot. Bonds20

About (2S)-N-[(2S,4S)-3-hydroxy-4-[[(2S)-3-methyl-2-[[2-(pyridin-2-ylamino)acetyl]amino]butanoyl]amino]-1,5-diphenylpentan-2-yl]-3-methyl-2-[[2-(pyridin-2-ylamino)acetyl]amino]butanamide

(2S)-N-[(2S,4S)-3-hydroxy-4-[[(2S)-3-methyl-2-[[2-(pyridin-2-ylamino)acetyl]amino]butanoyl]amino]-1,5-diphenylpentan-2-yl]-3-methyl-2-[[2-(pyridin-2-ylamino)acetyl]amino]butanamide (PubChem CID 22865364) has the molecular formula C41H52N8O5 and a molecular weight of 736.92 g/mol. Its IUPAC name is (2S)-N-[(2S,4S)-3-hydroxy-4-[[(2S)-3-methyl-2-[[2-(pyridin-2-ylamino)acetyl]amino]butanoyl]amino]-1,5-diphenylpentan-2-yl]-3-methyl-2-[[2-(pyridin-2-ylamino)acetyl]amino]butanamide.

Molecular Properties

Compound Name(2S)-N-[(2S,4S)-3-hydroxy-4-[[(2S)-3-methyl-2-[[2-(pyridin-2-ylamino)acetyl]amino]butanoyl]amino]-1,5-diphenylpentan-2-yl]-3-methyl-2-[[2-(pyridin-2-ylamino)acetyl]amino]butanamide
PubChem CID22865364
Molecular FormulaC41H52N8O5
Molecular Weight736.92 g/mol
Exact Mass736.41
IUPAC Name(2S)-N-[(2S,4S)-3-hydroxy-4-[[(2S)-3-methyl-2-[[2-(pyridin-2-ylamino)acetyl]amino]butanoyl]amino]-1,5-diphenylpentan-2-yl]-3-methyl-2-[[2-(pyridin-2-ylamino)acetyl]amino]butanamide
SMILESCC(C)[C@H](NC(=O)CNc1ccccn1)C(=O)N[C@@H](Cc1ccccc1)C(O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNc1ccccn1)C(C)C
InChIInChI=1S/C41H52N8O5/c1-27(2)37(48-35(50)25-44-33-19-11-13-21-42-33)40(53)46-31(23-29-15-7-5-8-16-29)39(52)32(24-30-17-9-6-10-18-30)47-41(54)38(28(3)4)49-36(51)26-45-34-20-12-14-22-43-34/h5-22,27-28,31-32,37-39,52H,23-26H2,1-4H3,(H,42,44)(H,43,45)(H,46,53)(H,47,54)(H,48,50)(H,49,51)/t31-,32-,37-,38-/m0/s1
InChIKeyIUYFZCYDNCMYSZ-BHBXGUOQSA-N
XLogP3.10
TPSA186.47 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.92
LogP ≤ 53.10
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Analyze (2S)-N-[(2S,4S)-3-hydroxy-4-[[(2S)-3-methyl-2-[[2-(pyridin-2-ylamino)acetyl]amino]butanoyl]amino]-1,5-diphenylpentan-2-yl]-3-methyl-2-[[2-(pyridin-2-ylamino)acetyl]amino]butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S,4S)-3-hydroxy-4-[[(2S)-3-methyl-2-[[2-(pyridin-2-ylamino)acetyl]amino]butanoyl]amino]-1,5-diphenylpentan-2-yl]-3-methyl-2-[[2-(pyridin-2-ylamino)acetyl]amino]butanamide?
The IUPAC name of (2S)-N-[(2S,4S)-3-hydroxy-4-[[(2S)-3-methyl-2-[[2-(pyridin-2-ylamino)acetyl]amino]butanoyl]amino]-1,5-diphenylpentan-2-yl]-3-methyl-2-[[2-(pyridin-2-ylamino)acetyl]amino]butanamide (CID 22865364) is (2S)-N-[(2S,4S)-3-hydroxy-4-[[(2S)-3-methyl-2-[[2-(pyridin-2-ylamino)acetyl]amino]butanoyl]amino]-1,5-diphenylpentan-2-yl]-3-methyl-2-[[2-(pyridin-2-ylamino)acetyl]amino]butanamide.
What is the SMILES notation for (2S)-N-[(2S,4S)-3-hydroxy-4-[[(2S)-3-methyl-2-[[2-(pyridin-2-ylamino)acetyl]amino]butanoyl]amino]-1,5-diphenylpentan-2-yl]-3-methyl-2-[[2-(pyridin-2-ylamino)acetyl]amino]butanamide?
The canonical SMILES for (2S)-N-[(2S,4S)-3-hydroxy-4-[[(2S)-3-methyl-2-[[2-(pyridin-2-ylamino)acetyl]amino]butanoyl]amino]-1,5-diphenylpentan-2-yl]-3-methyl-2-[[2-(pyridin-2-ylamino)acetyl]amino]butanamide is CC(C)[C@H](NC(=O)CNc1ccccn1)C(=O)N[C@@H](Cc1ccccc1)C(O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNc1ccccn1)C(C)C.
What is the InChIKey of (2S)-N-[(2S,4S)-3-hydroxy-4-[[(2S)-3-methyl-2-[[2-(pyridin-2-ylamino)acetyl]amino]butanoyl]amino]-1,5-diphenylpentan-2-yl]-3-methyl-2-[[2-(pyridin-2-ylamino)acetyl]amino]butanamide?
The InChIKey is IUYFZCYDNCMYSZ-BHBXGUOQSA-N. The full InChI is InChI=1S/C41H52N8O5/c1-27(2)37(48-35(50)25-44-33-19-11-13-21-42-33)40(53)46-31(23-29-15-7-5-8-16-29)39(52)32(24-30-17-9-6-10-18-30)47-41(54)38(28(3)4)49-36(51)26-45-34-20-12-14-22-43-34/h5-22,27-28,31-32,37-39,52H,23-26H2,1-4H3,(H,42,44)(H,43,45)(H,46,53)(H,47,54)(H,48,50)(H,49,51)/t31-,32-,37-,38-/m0/s1.
What are the key properties of (2S)-N-[(2S,4S)-3-hydroxy-4-[[(2S)-3-methyl-2-[[2-(pyridin-2-ylamino)acetyl]amino]butanoyl]amino]-1,5-diphenylpentan-2-yl]-3-methyl-2-[[2-(pyridin-2-ylamino)acetyl]amino]butanamide?
(2S)-N-[(2S,4S)-3-hydroxy-4-[[(2S)-3-methyl-2-[[2-(pyridin-2-ylamino)acetyl]amino]butanoyl]amino]-1,5-diphenylpentan-2-yl]-3-methyl-2-[[2-(pyridin-2-ylamino)acetyl]amino]butanamide has a molecular weight of 736.92 g/mol, XLogP of 3.10, 20 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S,4S)-3-hydroxy-4-[[(2S)-3-methyl-2-[[2-(pyridin-2-ylamino)acetyl]amino]butanoyl]amino]-1,5-diphenylpentan-2-yl]-3-methyl-2-[[2-(pyridin-2-ylamino)acetyl]amino]butanamide is sourced from PubChem (CID 22865364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).