(2-formylphenyl) (2S,5R,6S)-5-[[(2S,5S)-2-(3-amino-3-oxopropyl)-5-[[(2S,5R)-2-[(2S)-butan-2-yl]-5-(methylamino)-4-oxo-6-(4-phenylphenyl)hexanoyl]amino]-6-hydroxy-4-oxohexanoyl]amino]-2-[(2S)-butan-2-yl]-6-methyl-4-oxooctanoate

C52H70N4O10 — CID 167590533

About (2-formylphenyl) (2S,5R,6S)-5-[[(2S,5S)-2-(3-amino-3-oxopropyl)-5-[[(2S,5R)-2-[(2S)-butan-2-yl]-5-(methylamino)-4-oxo-6-(4-phenylphenyl)hexanoyl]amino]-6-hydroxy-4-oxohexanoyl]amino]-2-[(2S)-butan-2-yl]-6-methyl-4-oxooctanoate

(2-formylphenyl) (2S,5R,6S)-5-[[(2S,5S)-2-(3-amino-3-oxopropyl)-5-[[(2S,5R)-2-[(2S)-butan-2-yl]-5-(methylamino)-4-oxo-6-(4-phenylphenyl)hexanoyl]amino]-6-hydroxy-4-oxohexanoyl]amino]-2-[(2S)-butan-2-yl]-6-methyl-4-oxooctanoate (PubChem CID 167590533) has the molecular formula C52H70N4O10 and a molecular weight of 911.15 g/mol. Its IUPAC name is (2-formylphenyl) (2S,5R,6S)-5-[[(2S,5S)-2-(3-amino-3-oxopropyl)-5-[[(2S,5R)-2-[(2S)-butan-2-yl]-5-(methylamino)-4-oxo-6-(4-phenylphenyl)hexanoyl]amino]-6-hydroxy-4-oxohexanoyl]amino]-2-[(2S)-butan-2-yl]-6-methyl-4-oxooctanoate.

Molecular Properties

• Compound Name: (2-formylphenyl) (2S,5R,6S)-5-[[(2S,5S)-2-(3-amino-3-oxopropyl)-5-[[(2S,5R)-2-[(2S)-butan-2-yl]-5-(methylamino)-4-oxo-6-(4-phenylphenyl)hexanoyl]amino]-6-hydroxy-4-oxohexanoyl]amino]-2-[(2S)-butan-2-yl]-6-methyl-4-oxooctanoate
• PubChem CID: 167590533
• Molecular Formula: C52H70N4O10
• Molecular Weight: 911.15 g/mol
• Exact Mass: 910.51
• IUPAC Name: (2-formylphenyl) (2S,5R,6S)-5-[[(2S,5S)-2-(3-amino-3-oxopropyl)-5-[[(2S,5R)-2-[(2S)-butan-2-yl]-5-(methylamino)-4-oxo-6-(4-phenylphenyl)hexanoyl]amino]-6-hydroxy-4-oxohexanoyl]amino]-2-[(2S)-butan-2-yl]-6-methyl-4-oxooctanoate
• SMILES: CC[C@H](C)[C@H](CC(=O)[C@@H](Cc1ccc(-c2ccccc2)cc1)NC)C(=O)N[C@@H](CO)C(=O)C[C@H](CCC(N)=O)C(=O)N[C@@H](C(=O)C[C@H](C(=O)Oc1ccccc1C=O)[C@@H](C)CC)[C@@H](C)CC
• InChI: InChI=1S/C52H70N4O10/c1-8-32(4)40(28-45(60)42(54-7)26-35-20-22-37(23-21-35)36-16-12-11-13-17-36)51(64)55-43(31-58)44(59)27-38(24-25-48(53)62)50(63)56-49(34(6)10-3)46(61)29-41(33(5)9-2)52(65)66-47-19-15-14-18-39(47)30-57/h11-23,30,32-34,38,40-43,49,54,58H,8-10,24-29,31H2,1-7H3,(H2,53,62)(H,55,64)(H,56,63)/t32-,33-,34-,38-,40-,41-,42+,43-,49+/m0/s1
• InChIKey: POJHQUNYHPQIBO-LPEMQADGSA-N
• XLogP: 5.99
• TPSA: 228.13 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 30
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	911.15
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2-formylphenyl) (2S,5R,6S)-5-[[(2S,5S)-2-(3-amino-3-oxopropyl)-5-[[(2S,5R)-2-[(2S)-butan-2-yl]-5-(methylamino)-4-oxo-6-(4-phenylphenyl)hexanoyl]amino]-6-hydroxy-4-oxohexanoyl]amino]-2-[(2S)-butan-2-yl]-6-methyl-4-oxooctanoate?

The IUPAC name of (2-formylphenyl) (2S,5R,6S)-5-[[(2S,5S)-2-(3-amino-3-oxopropyl)-5-[[(2S,5R)-2-[(2S)-butan-2-yl]-5-(methylamino)-4-oxo-6-(4-phenylphenyl)hexanoyl]amino]-6-hydroxy-4-oxohexanoyl]amino]-2-[(2S)-butan-2-yl]-6-methyl-4-oxooctanoate (CID 167590533) is (2-formylphenyl) (2S,5R,6S)-5-[[(2S,5S)-2-(3-amino-3-oxopropyl)-5-[[(2S,5R)-2-[(2S)-butan-2-yl]-5-(methylamino)-4-oxo-6-(4-phenylphenyl)hexanoyl]amino]-6-hydroxy-4-oxohexanoyl]amino]-2-[(2S)-butan-2-yl]-6-methyl-4-oxooctanoate.

What is the SMILES notation for (2-formylphenyl) (2S,5R,6S)-5-[[(2S,5S)-2-(3-amino-3-oxopropyl)-5-[[(2S,5R)-2-[(2S)-butan-2-yl]-5-(methylamino)-4-oxo-6-(4-phenylphenyl)hexanoyl]amino]-6-hydroxy-4-oxohexanoyl]amino]-2-[(2S)-butan-2-yl]-6-methyl-4-oxooctanoate?

The canonical SMILES for (2-formylphenyl) (2S,5R,6S)-5-[[(2S,5S)-2-(3-amino-3-oxopropyl)-5-[[(2S,5R)-2-[(2S)-butan-2-yl]-5-(methylamino)-4-oxo-6-(4-phenylphenyl)hexanoyl]amino]-6-hydroxy-4-oxohexanoyl]amino]-2-[(2S)-butan-2-yl]-6-methyl-4-oxooctanoate is CC[C@H](C)[C@H](CC(=O)[C@@H](Cc1ccc(-c2ccccc2)cc1)NC)C(=O)N[C@@H](CO)C(=O)C[C@H](CCC(N)=O)C(=O)N[C@@H](C(=O)C[C@H](C(=O)Oc1ccccc1C=O)[C@@H](C)CC)[C@@H](C)CC.

What is the InChIKey of (2-formylphenyl) (2S,5R,6S)-5-[[(2S,5S)-2-(3-amino-3-oxopropyl)-5-[[(2S,5R)-2-[(2S)-butan-2-yl]-5-(methylamino)-4-oxo-6-(4-phenylphenyl)hexanoyl]amino]-6-hydroxy-4-oxohexanoyl]amino]-2-[(2S)-butan-2-yl]-6-methyl-4-oxooctanoate?

The InChIKey is POJHQUNYHPQIBO-LPEMQADGSA-N. The full InChI is InChI=1S/C52H70N4O10/c1-8-32(4)40(28-45(60)42(54-7)26-35-20-22-37(23-21-35)36-16-12-11-13-17-36)51(64)55-43(31-58)44(59)27-38(24-25-48(53)62)50(63)56-49(34(6)10-3)46(61)29-41(33(5)9-2)52(65)66-47-19-15-14-18-39(47)30-57/h11-23,30,32-34,38,40-43,49,54,58H,8-10,24-29,31H2,1-7H3,(H2,53,62)(H,55,64)(H,56,63)/t32-,33-,34-,38-,40-,41-,42+,43-,49+/m0/s1.

What are the key properties of (2-formylphenyl) (2S,5R,6S)-5-[[(2S,5S)-2-(3-amino-3-oxopropyl)-5-[[(2S,5R)-2-[(2S)-butan-2-yl]-5-(methylamino)-4-oxo-6-(4-phenylphenyl)hexanoyl]amino]-6-hydroxy-4-oxohexanoyl]amino]-2-[(2S)-butan-2-yl]-6-methyl-4-oxooctanoate?

(2-formylphenyl) (2S,5R,6S)-5-[[(2S,5S)-2-(3-amino-3-oxopropyl)-5-[[(2S,5R)-2-[(2S)-butan-2-yl]-5-(methylamino)-4-oxo-6-(4-phenylphenyl)hexanoyl]amino]-6-hydroxy-4-oxohexanoyl]amino]-2-[(2S)-butan-2-yl]-6-methyl-4-oxooctanoate has a molecular weight of 911.15 g/mol, XLogP of 5.99, 30 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2-formylphenyl) (2S,5R,6S)-5-[[(2S,5S)-2-(3-amino-3-oxopropyl)-5-[[(2S,5R)-2-[(2S)-butan-2-yl]-5-(methylamino)-4-oxo-6-(4-phenylphenyl)hexanoyl]amino]-6-hydroxy-4-oxohexanoyl]amino]-2-[(2S)-butan-2-yl]-6-methyl-4-oxooctanoate is sourced from PubChem (CID 167590533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).