(4S)-4-(2-bicyclo[2.2.1]heptanylmethylamino)-5-[[(2S,3R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

C25H42N4O8 — CID 53326546

About (4S)-4-(2-bicyclo[2.2.1]heptanylmethylamino)-5-[[(2S,3R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

(4S)-4-(2-bicyclo[2.2.1]heptanylmethylamino)-5-[[(2S,3R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 53326546) has the molecular formula C25H42N4O8 and a molecular weight of 526.63 g/mol. Its IUPAC name is (4S)-4-(2-bicyclo[2.2.1]heptanylmethylamino)-5-[[(2S,3R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-(2-bicyclo[2.2.1]heptanylmethylamino)-5-[[(2S,3R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 53326546
• Molecular Formula: C25H42N4O8
• Molecular Weight: 526.63 g/mol
• Exact Mass: 526.30
• IUPAC Name: (4S)-4-(2-bicyclo[2.2.1]heptanylmethylamino)-5-[[(2S,3R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NCC1CC2CCC1C2)[C@@H](C)O)C(=O)O
• InChI: InChI=1S/C25H42N4O8/c1-12(2)20(25(36)37)28-22(33)13(3)27-24(35)21(14(4)30)29-23(34)18(7-8-19(31)32)26-11-17-10-15-5-6-16(17)9-15/h12-18,20-21,26,30H,5-11H2,1-4H3,(H,27,35)(H,28,33)(H,29,34)(H,31,32)(H,36,37)/t13-,14+,15?,16?,17?,18-,20-,21-/m0/s1
• InChIKey: SPSXGQDIJAFKPQ-LTIPZMNHSA-N
• XLogP: -0.16
• TPSA: 194.16 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.63
LogP ≤ 5	-0.16
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(2-bicyclo[2.2.1]heptanylmethylamino)-5-[[(2S,3R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-(2-bicyclo[2.2.1]heptanylmethylamino)-5-[[(2S,3R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (CID 53326546) is (4S)-4-(2-bicyclo[2.2.1]heptanylmethylamino)-5-[[(2S,3R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-(2-bicyclo[2.2.1]heptanylmethylamino)-5-[[(2S,3R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-(2-bicyclo[2.2.1]heptanylmethylamino)-5-[[(2S,3R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NCC1CC2CCC1C2)[C@@H](C)O)C(=O)O.

What is the InChIKey of (4S)-4-(2-bicyclo[2.2.1]heptanylmethylamino)-5-[[(2S,3R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is SPSXGQDIJAFKPQ-LTIPZMNHSA-N. The full InChI is InChI=1S/C25H42N4O8/c1-12(2)20(25(36)37)28-22(33)13(3)27-24(35)21(14(4)30)29-23(34)18(7-8-19(31)32)26-11-17-10-15-5-6-16(17)9-15/h12-18,20-21,26,30H,5-11H2,1-4H3,(H,27,35)(H,28,33)(H,29,34)(H,31,32)(H,36,37)/t13-,14+,15?,16?,17?,18-,20-,21-/m0/s1.

What are the key properties of (4S)-4-(2-bicyclo[2.2.1]heptanylmethylamino)-5-[[(2S,3R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

(4S)-4-(2-bicyclo[2.2.1]heptanylmethylamino)-5-[[(2S,3R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 526.63 g/mol, XLogP of -0.16, 15 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-(2-bicyclo[2.2.1]heptanylmethylamino)-5-[[(2S,3R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 53326546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).