(2S)-N-[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-6-pyridin-2-ylhexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-(dimethylcarbamoylamino)-3-phenylpropanamide

C35H49N7O4 — CID 14724835

About (2S)-N-[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-6-pyridin-2-ylhexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-(dimethylcarbamoylamino)-3-phenylpropanamide

(2S)-N-[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-6-pyridin-2-ylhexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-(dimethylcarbamoylamino)-3-phenylpropanamide (PubChem CID 14724835) has the molecular formula C35H49N7O4 and a molecular weight of 631.82 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-6-pyridin-2-ylhexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-(dimethylcarbamoylamino)-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-6-pyridin-2-ylhexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-(dimethylcarbamoylamino)-3-phenylpropanamide
• PubChem CID: 14724835
• Molecular Formula: C35H49N7O4
• Molecular Weight: 631.82 g/mol
• Exact Mass: 631.38
• IUPAC Name: (2S)-N-[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-6-pyridin-2-ylhexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-(dimethylcarbamoylamino)-3-phenylpropanamide
• SMILES: CN(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CCCc1ccccn1
• InChI: InChI=1S/C35H49N7O4/c1-42(2)35(46)41-30(21-26-14-7-4-8-15-26)33(44)40-31(22-28-23-36-24-38-28)34(45)39-29(20-25-12-5-3-6-13-25)32(43)18-11-17-27-16-9-10-19-37-27/h4,7-10,14-16,19,23-25,29-32,43H,3,5-6,11-13,17-18,20-22H2,1-2H3,(H,36,38)(H,39,45)(H,40,44)(H,41,46)/t29-,30-,31-,32-/m0/s1
• InChIKey: XUADUBBGZUMCGL-YDPTYEFTSA-N
• XLogP: 3.55
• TPSA: 152.34 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	631.82
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-6-pyridin-2-ylhexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-(dimethylcarbamoylamino)-3-phenylpropanamide?

The IUPAC name of (2S)-N-[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-6-pyridin-2-ylhexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-(dimethylcarbamoylamino)-3-phenylpropanamide (CID 14724835) is (2S)-N-[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-6-pyridin-2-ylhexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-(dimethylcarbamoylamino)-3-phenylpropanamide.

What is the SMILES notation for (2S)-N-[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-6-pyridin-2-ylhexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-(dimethylcarbamoylamino)-3-phenylpropanamide?

The canonical SMILES for (2S)-N-[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-6-pyridin-2-ylhexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-(dimethylcarbamoylamino)-3-phenylpropanamide is CN(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CCCc1ccccn1.

What is the InChIKey of (2S)-N-[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-6-pyridin-2-ylhexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-(dimethylcarbamoylamino)-3-phenylpropanamide?

The InChIKey is XUADUBBGZUMCGL-YDPTYEFTSA-N. The full InChI is InChI=1S/C35H49N7O4/c1-42(2)35(46)41-30(21-26-14-7-4-8-15-26)33(44)40-31(22-28-23-36-24-38-28)34(45)39-29(20-25-12-5-3-6-13-25)32(43)18-11-17-27-16-9-10-19-37-27/h4,7-10,14-16,19,23-25,29-32,43H,3,5-6,11-13,17-18,20-22H2,1-2H3,(H,36,38)(H,39,45)(H,40,44)(H,41,46)/t29-,30-,31-,32-/m0/s1.

What are the key properties of (2S)-N-[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-6-pyridin-2-ylhexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-(dimethylcarbamoylamino)-3-phenylpropanamide?

(2S)-N-[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-6-pyridin-2-ylhexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-(dimethylcarbamoylamino)-3-phenylpropanamide has a molecular weight of 631.82 g/mol, XLogP of 3.55, 16 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-6-pyridin-2-ylhexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-(dimethylcarbamoylamino)-3-phenylpropanamide is sourced from PubChem (CID 14724835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).