(3S,4S)-3-hydroxy-6-methyl-N-(2-morpholin-4-ylethyl)-4-[[(2S)-2-[[(2R)-4-morpholin-4-yl-2-(naphthalen-1-ylmethyl)-4-oxobutanoyl]amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]heptanamide

C39H54N6O7S — CID 14540342

About (3S,4S)-3-hydroxy-6-methyl-N-(2-morpholin-4-ylethyl)-4-[[(2S)-2-[[(2R)-4-morpholin-4-yl-2-(naphthalen-1-ylmethyl)-4-oxobutanoyl]amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]heptanamide

(3S,4S)-3-hydroxy-6-methyl-N-(2-morpholin-4-ylethyl)-4-[[(2S)-2-[[(2R)-4-morpholin-4-yl-2-(naphthalen-1-ylmethyl)-4-oxobutanoyl]amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]heptanamide (PubChem CID 14540342) has the molecular formula C39H54N6O7S and a molecular weight of 750.96 g/mol. Its IUPAC name is (3S,4S)-3-hydroxy-6-methyl-N-(2-morpholin-4-ylethyl)-4-[[(2S)-2-[[(2R)-4-morpholin-4-yl-2-(naphthalen-1-ylmethyl)-4-oxobutanoyl]amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]heptanamide.

Molecular Properties

• Compound Name: (3S,4S)-3-hydroxy-6-methyl-N-(2-morpholin-4-ylethyl)-4-[[(2S)-2-[[(2R)-4-morpholin-4-yl-2-(naphthalen-1-ylmethyl)-4-oxobutanoyl]amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]heptanamide
• PubChem CID: 14540342
• Molecular Formula: C39H54N6O7S
• Molecular Weight: 750.96 g/mol
• Exact Mass: 750.38
• IUPAC Name: (3S,4S)-3-hydroxy-6-methyl-N-(2-morpholin-4-ylethyl)-4-[[(2S)-2-[[(2R)-4-morpholin-4-yl-2-(naphthalen-1-ylmethyl)-4-oxobutanoyl]amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]heptanamide
• SMILES: CC(C)C[C@H](NC(=O)[C@H](Cc1cscn1)NC(=O)C(CC(=O)N1CCOCC1)Cc1cccc2ccccc12)[C@@H](O)CC(=O)NCCN1CCOCC1
• InChI: InChI=1S/C39H54N6O7S/c1-27(2)20-33(35(46)24-36(47)40-10-11-44-12-16-51-17-13-44)42-39(50)34(23-31-25-53-26-41-31)43-38(49)30(22-37(48)45-14-18-52-19-15-45)21-29-8-5-7-28-6-3-4-9-32(28)29/h3-9,25-27,30,33-35,46H,10-24H2,1-2H3,(H,40,47)(H,42,50)(H,43,49)/t30?,33-,34-,35-/m0/s1
• InChIKey: SOTZGARWTPPPMM-QHAHDYFFSA-N
• XLogP: 2.16
• TPSA: 162.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	750.96
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-hydroxy-6-methyl-N-(2-morpholin-4-ylethyl)-4-[[(2S)-2-[[(2R)-4-morpholin-4-yl-2-(naphthalen-1-ylmethyl)-4-oxobutanoyl]amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]heptanamide?

The IUPAC name of (3S,4S)-3-hydroxy-6-methyl-N-(2-morpholin-4-ylethyl)-4-[[(2S)-2-[[(2R)-4-morpholin-4-yl-2-(naphthalen-1-ylmethyl)-4-oxobutanoyl]amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]heptanamide (CID 14540342) is (3S,4S)-3-hydroxy-6-methyl-N-(2-morpholin-4-ylethyl)-4-[[(2S)-2-[[(2R)-4-morpholin-4-yl-2-(naphthalen-1-ylmethyl)-4-oxobutanoyl]amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]heptanamide.

What is the SMILES notation for (3S,4S)-3-hydroxy-6-methyl-N-(2-morpholin-4-ylethyl)-4-[[(2S)-2-[[(2R)-4-morpholin-4-yl-2-(naphthalen-1-ylmethyl)-4-oxobutanoyl]amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]heptanamide?

The canonical SMILES for (3S,4S)-3-hydroxy-6-methyl-N-(2-morpholin-4-ylethyl)-4-[[(2S)-2-[[(2R)-4-morpholin-4-yl-2-(naphthalen-1-ylmethyl)-4-oxobutanoyl]amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]heptanamide is CC(C)C[C@H](NC(=O)[C@H](Cc1cscn1)NC(=O)C(CC(=O)N1CCOCC1)Cc1cccc2ccccc12)[C@@H](O)CC(=O)NCCN1CCOCC1.

What is the InChIKey of (3S,4S)-3-hydroxy-6-methyl-N-(2-morpholin-4-ylethyl)-4-[[(2S)-2-[[(2R)-4-morpholin-4-yl-2-(naphthalen-1-ylmethyl)-4-oxobutanoyl]amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]heptanamide?

The InChIKey is SOTZGARWTPPPMM-QHAHDYFFSA-N. The full InChI is InChI=1S/C39H54N6O7S/c1-27(2)20-33(35(46)24-36(47)40-10-11-44-12-16-51-17-13-44)42-39(50)34(23-31-25-53-26-41-31)43-38(49)30(22-37(48)45-14-18-52-19-15-45)21-29-8-5-7-28-6-3-4-9-32(28)29/h3-9,25-27,30,33-35,46H,10-24H2,1-2H3,(H,40,47)(H,42,50)(H,43,49)/t30?,33-,34-,35-/m0/s1.

What are the key properties of (3S,4S)-3-hydroxy-6-methyl-N-(2-morpholin-4-ylethyl)-4-[[(2S)-2-[[(2R)-4-morpholin-4-yl-2-(naphthalen-1-ylmethyl)-4-oxobutanoyl]amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]heptanamide?

(3S,4S)-3-hydroxy-6-methyl-N-(2-morpholin-4-ylethyl)-4-[[(2S)-2-[[(2R)-4-morpholin-4-yl-2-(naphthalen-1-ylmethyl)-4-oxobutanoyl]amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]heptanamide has a molecular weight of 750.96 g/mol, XLogP of 2.16, 18 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S)-3-hydroxy-6-methyl-N-(2-morpholin-4-ylethyl)-4-[[(2S)-2-[[(2R)-4-morpholin-4-yl-2-(naphthalen-1-ylmethyl)-4-oxobutanoyl]amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]heptanamide is sourced from PubChem (CID 14540342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).