(2R,4S,5S)-5-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-hydroxy-7-methyl-N-[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]-2-propan-2-yloctanamide

C30H49N7O4 — CID 50897104

About (2R,4S,5S)-5-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-hydroxy-7-methyl-N-[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]-2-propan-2-yloctanamide

(2R,4S,5S)-5-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-hydroxy-7-methyl-N-[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]-2-propan-2-yloctanamide (PubChem CID 50897104) has the molecular formula C30H49N7O4 and a molecular weight of 571.77 g/mol. Its IUPAC name is (2R,4S,5S)-5-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-hydroxy-7-methyl-N-[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]-2-propan-2-yloctanamide.

Molecular Properties

• Compound Name: (2R,4S,5S)-5-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-hydroxy-7-methyl-N-[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]-2-propan-2-yloctanamide
• PubChem CID: 50897104
• Molecular Formula: C30H49N7O4
• Molecular Weight: 571.77 g/mol
• Exact Mass: 571.38
• IUPAC Name: (2R,4S,5S)-5-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-hydroxy-7-methyl-N-[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]-2-propan-2-yloctanamide
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(C)C)C(=O)NCc1ccccn1
• InChI: InChI=1S/C30H49N7O4/c1-7-20(6)27(30(41)34-16-21-10-8-9-11-33-21)37-28(39)23(19(4)5)14-26(38)25(12-18(2)3)36-29(40)24(31)13-22-15-32-17-35-22/h8-11,15,17-20,23-27,38H,7,12-14,16,31H2,1-6H3,(H,32,35)(H,34,41)(H,36,40)(H,37,39)/t20-,23+,24-,25-,26-,27-/m0/s1
• InChIKey: OYTIKKPZTVFLHZ-FHWDQLPDSA-N
• XLogP: 2.08
• TPSA: 175.12 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.77
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5S)-5-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-hydroxy-7-methyl-N-[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]-2-propan-2-yloctanamide?

The IUPAC name of (2R,4S,5S)-5-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-hydroxy-7-methyl-N-[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]-2-propan-2-yloctanamide (CID 50897104) is (2R,4S,5S)-5-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-hydroxy-7-methyl-N-[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]-2-propan-2-yloctanamide.

What is the SMILES notation for (2R,4S,5S)-5-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-hydroxy-7-methyl-N-[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]-2-propan-2-yloctanamide?

The canonical SMILES for (2R,4S,5S)-5-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-hydroxy-7-methyl-N-[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]-2-propan-2-yloctanamide is CC[C@H](C)[C@H](NC(=O)[C@H](C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(C)C)C(=O)NCc1ccccn1.

What is the InChIKey of (2R,4S,5S)-5-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-hydroxy-7-methyl-N-[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]-2-propan-2-yloctanamide?

The InChIKey is OYTIKKPZTVFLHZ-FHWDQLPDSA-N. The full InChI is InChI=1S/C30H49N7O4/c1-7-20(6)27(30(41)34-16-21-10-8-9-11-33-21)37-28(39)23(19(4)5)14-26(38)25(12-18(2)3)36-29(40)24(31)13-22-15-32-17-35-22/h8-11,15,17-20,23-27,38H,7,12-14,16,31H2,1-6H3,(H,32,35)(H,34,41)(H,36,40)(H,37,39)/t20-,23+,24-,25-,26-,27-/m0/s1.

What are the key properties of (2R,4S,5S)-5-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-hydroxy-7-methyl-N-[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]-2-propan-2-yloctanamide?

(2R,4S,5S)-5-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-hydroxy-7-methyl-N-[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]-2-propan-2-yloctanamide has a molecular weight of 571.77 g/mol, XLogP of 2.08, 17 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S,5S)-5-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-hydroxy-7-methyl-N-[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]-2-propan-2-yloctanamide is sourced from PubChem (CID 50897104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).