(2S,3S)-N-(4-hydroxy-2-methylbutan-2-yl)-2-[[(3S,4S)-3-hydroxy-4-[[3-methyl-2-[[(2S)-4-methyl-2-(3-methylbutanoylamino)pentanoyl]amino]butanoyl]amino]-5-phenylpentanoyl]amino]-3-methylpentanamide

C38H65N5O7 — CID 129035637

About (2S,3S)-N-(4-hydroxy-2-methylbutan-2-yl)-2-[[(3S,4S)-3-hydroxy-4-[[3-methyl-2-[[(2S)-4-methyl-2-(3-methylbutanoylamino)pentanoyl]amino]butanoyl]amino]-5-phenylpentanoyl]amino]-3-methylpentanamide

(2S,3S)-N-(4-hydroxy-2-methylbutan-2-yl)-2-[[(3S,4S)-3-hydroxy-4-[[3-methyl-2-[[(2S)-4-methyl-2-(3-methylbutanoylamino)pentanoyl]amino]butanoyl]amino]-5-phenylpentanoyl]amino]-3-methylpentanamide (PubChem CID 129035637) has the molecular formula C38H65N5O7 and a molecular weight of 703.97 g/mol. Its IUPAC name is (2S,3S)-N-(4-hydroxy-2-methylbutan-2-yl)-2-[[(3S,4S)-3-hydroxy-4-[[3-methyl-2-[[(2S)-4-methyl-2-(3-methylbutanoylamino)pentanoyl]amino]butanoyl]amino]-5-phenylpentanoyl]amino]-3-methylpentanamide.

Molecular Properties

• Compound Name: (2S,3S)-N-(4-hydroxy-2-methylbutan-2-yl)-2-[[(3S,4S)-3-hydroxy-4-[[3-methyl-2-[[(2S)-4-methyl-2-(3-methylbutanoylamino)pentanoyl]amino]butanoyl]amino]-5-phenylpentanoyl]amino]-3-methylpentanamide
• PubChem CID: 129035637
• Molecular Formula: C38H65N5O7
• Molecular Weight: 703.97 g/mol
• Exact Mass: 703.49
• IUPAC Name: (2S,3S)-N-(4-hydroxy-2-methylbutan-2-yl)-2-[[(3S,4S)-3-hydroxy-4-[[3-methyl-2-[[(2S)-4-methyl-2-(3-methylbutanoylamino)pentanoyl]amino]butanoyl]amino]-5-phenylpentanoyl]amino]-3-methylpentanamide
• SMILES: CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)C(NC(=O)[C@H](CC(C)C)NC(=O)CC(C)C)C(C)C)C(=O)NC(C)(C)CCO
• InChI: InChI=1S/C38H65N5O7/c1-11-26(8)34(37(50)43-38(9,10)17-18-44)41-32(47)22-30(45)28(21-27-15-13-12-14-16-27)40-36(49)33(25(6)7)42-35(48)29(19-23(2)3)39-31(46)20-24(4)5/h12-16,23-26,28-30,33-34,44-45H,11,17-22H2,1-10H3,(H,39,46)(H,40,49)(H,41,47)(H,42,48)(H,43,50)/t26-,28-,29-,30-,33?,34-/m0/s1
• InChIKey: PGNFHYNTBMTCNV-LDOCIORTSA-N
• XLogP: 2.99
• TPSA: 185.96 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 22
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.97
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-(4-hydroxy-2-methylbutan-2-yl)-2-[[(3S,4S)-3-hydroxy-4-[[3-methyl-2-[[(2S)-4-methyl-2-(3-methylbutanoylamino)pentanoyl]amino]butanoyl]amino]-5-phenylpentanoyl]amino]-3-methylpentanamide?

The IUPAC name of (2S,3S)-N-(4-hydroxy-2-methylbutan-2-yl)-2-[[(3S,4S)-3-hydroxy-4-[[3-methyl-2-[[(2S)-4-methyl-2-(3-methylbutanoylamino)pentanoyl]amino]butanoyl]amino]-5-phenylpentanoyl]amino]-3-methylpentanamide (CID 129035637) is (2S,3S)-N-(4-hydroxy-2-methylbutan-2-yl)-2-[[(3S,4S)-3-hydroxy-4-[[3-methyl-2-[[(2S)-4-methyl-2-(3-methylbutanoylamino)pentanoyl]amino]butanoyl]amino]-5-phenylpentanoyl]amino]-3-methylpentanamide.

What is the SMILES notation for (2S,3S)-N-(4-hydroxy-2-methylbutan-2-yl)-2-[[(3S,4S)-3-hydroxy-4-[[3-methyl-2-[[(2S)-4-methyl-2-(3-methylbutanoylamino)pentanoyl]amino]butanoyl]amino]-5-phenylpentanoyl]amino]-3-methylpentanamide?

The canonical SMILES for (2S,3S)-N-(4-hydroxy-2-methylbutan-2-yl)-2-[[(3S,4S)-3-hydroxy-4-[[3-methyl-2-[[(2S)-4-methyl-2-(3-methylbutanoylamino)pentanoyl]amino]butanoyl]amino]-5-phenylpentanoyl]amino]-3-methylpentanamide is CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)C(NC(=O)[C@H](CC(C)C)NC(=O)CC(C)C)C(C)C)C(=O)NC(C)(C)CCO.

What is the InChIKey of (2S,3S)-N-(4-hydroxy-2-methylbutan-2-yl)-2-[[(3S,4S)-3-hydroxy-4-[[3-methyl-2-[[(2S)-4-methyl-2-(3-methylbutanoylamino)pentanoyl]amino]butanoyl]amino]-5-phenylpentanoyl]amino]-3-methylpentanamide?

The InChIKey is PGNFHYNTBMTCNV-LDOCIORTSA-N. The full InChI is InChI=1S/C38H65N5O7/c1-11-26(8)34(37(50)43-38(9,10)17-18-44)41-32(47)22-30(45)28(21-27-15-13-12-14-16-27)40-36(49)33(25(6)7)42-35(48)29(19-23(2)3)39-31(46)20-24(4)5/h12-16,23-26,28-30,33-34,44-45H,11,17-22H2,1-10H3,(H,39,46)(H,40,49)(H,41,47)(H,42,48)(H,43,50)/t26-,28-,29-,30-,33?,34-/m0/s1.

What are the key properties of (2S,3S)-N-(4-hydroxy-2-methylbutan-2-yl)-2-[[(3S,4S)-3-hydroxy-4-[[3-methyl-2-[[(2S)-4-methyl-2-(3-methylbutanoylamino)pentanoyl]amino]butanoyl]amino]-5-phenylpentanoyl]amino]-3-methylpentanamide?

(2S,3S)-N-(4-hydroxy-2-methylbutan-2-yl)-2-[[(3S,4S)-3-hydroxy-4-[[3-methyl-2-[[(2S)-4-methyl-2-(3-methylbutanoylamino)pentanoyl]amino]butanoyl]amino]-5-phenylpentanoyl]amino]-3-methylpentanamide has a molecular weight of 703.97 g/mol, XLogP of 2.99, 22 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-N-(4-hydroxy-2-methylbutan-2-yl)-2-[[(3S,4S)-3-hydroxy-4-[[3-methyl-2-[[(2S)-4-methyl-2-(3-methylbutanoylamino)pentanoyl]amino]butanoyl]amino]-5-phenylpentanoyl]amino]-3-methylpentanamide is sourced from PubChem (CID 129035637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).