(2S,3S)-N-[(2S)-2-(benzylamino)-3-(1H-indol-3-yl)propanoyl]-2-[[(1,3-dioxoisoindol-2-yl)methyl-phenylmethoxyphosphoryl]amino]-3-methylpentanamide

C40H42N5O6P — CID 3083038

About (2S,3S)-N-[(2S)-2-(benzylamino)-3-(1H-indol-3-yl)propanoyl]-2-[[(1,3-dioxoisoindol-2-yl)methyl-phenylmethoxyphosphoryl]amino]-3-methylpentanamide

(2S,3S)-N-[(2S)-2-(benzylamino)-3-(1H-indol-3-yl)propanoyl]-2-[[(1,3-dioxoisoindol-2-yl)methyl-phenylmethoxyphosphoryl]amino]-3-methylpentanamide (PubChem CID 3083038) has the molecular formula C40H42N5O6P and a molecular weight of 719.78 g/mol. Its IUPAC name is (2S,3S)-N-[(2S)-2-(benzylamino)-3-(1H-indol-3-yl)propanoyl]-2-[[(1,3-dioxoisoindol-2-yl)methyl-phenylmethoxyphosphoryl]amino]-3-methylpentanamide.

Molecular Properties

• Compound Name: (2S,3S)-N-[(2S)-2-(benzylamino)-3-(1H-indol-3-yl)propanoyl]-2-[[(1,3-dioxoisoindol-2-yl)methyl-phenylmethoxyphosphoryl]amino]-3-methylpentanamide
• PubChem CID: 3083038
• Molecular Formula: C40H42N5O6P
• Molecular Weight: 719.78 g/mol
• Exact Mass: 719.29
• IUPAC Name: (2S,3S)-N-[(2S)-2-(benzylamino)-3-(1H-indol-3-yl)propanoyl]-2-[[(1,3-dioxoisoindol-2-yl)methyl-phenylmethoxyphosphoryl]amino]-3-methylpentanamide
• SMILES: CC[C@H](C)[C@H](NP(=O)(CN1C(=O)c2ccccc2C1=O)OCc1ccccc1)C(=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NCc1ccccc1
• InChI: InChI=1S/C40H42N5O6P/c1-3-27(2)36(44-52(50,51-25-29-16-8-5-9-17-29)26-45-39(48)32-19-10-11-20-33(32)40(45)49)38(47)43-37(46)35(41-23-28-14-6-4-7-15-28)22-30-24-42-34-21-13-12-18-31(30)34/h4-21,24,27,35-36,41-42H,3,22-23,25-26H2,1-2H3,(H,44,50)(H,43,46,47)/t27-,35-,36-,52?/m0/s1
• InChIKey: ZGCBYAKELITSTA-NHQNABIISA-N
• XLogP: 6.18
• TPSA: 149.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.78
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-[(2S)-2-(benzylamino)-3-(1H-indol-3-yl)propanoyl]-2-[[(1,3-dioxoisoindol-2-yl)methyl-phenylmethoxyphosphoryl]amino]-3-methylpentanamide?

The IUPAC name of (2S,3S)-N-[(2S)-2-(benzylamino)-3-(1H-indol-3-yl)propanoyl]-2-[[(1,3-dioxoisoindol-2-yl)methyl-phenylmethoxyphosphoryl]amino]-3-methylpentanamide (CID 3083038) is (2S,3S)-N-[(2S)-2-(benzylamino)-3-(1H-indol-3-yl)propanoyl]-2-[[(1,3-dioxoisoindol-2-yl)methyl-phenylmethoxyphosphoryl]amino]-3-methylpentanamide.

What is the SMILES notation for (2S,3S)-N-[(2S)-2-(benzylamino)-3-(1H-indol-3-yl)propanoyl]-2-[[(1,3-dioxoisoindol-2-yl)methyl-phenylmethoxyphosphoryl]amino]-3-methylpentanamide?

The canonical SMILES for (2S,3S)-N-[(2S)-2-(benzylamino)-3-(1H-indol-3-yl)propanoyl]-2-[[(1,3-dioxoisoindol-2-yl)methyl-phenylmethoxyphosphoryl]amino]-3-methylpentanamide is CC[C@H](C)[C@H](NP(=O)(CN1C(=O)c2ccccc2C1=O)OCc1ccccc1)C(=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NCc1ccccc1.

What is the InChIKey of (2S,3S)-N-[(2S)-2-(benzylamino)-3-(1H-indol-3-yl)propanoyl]-2-[[(1,3-dioxoisoindol-2-yl)methyl-phenylmethoxyphosphoryl]amino]-3-methylpentanamide?

The InChIKey is ZGCBYAKELITSTA-NHQNABIISA-N. The full InChI is InChI=1S/C40H42N5O6P/c1-3-27(2)36(44-52(50,51-25-29-16-8-5-9-17-29)26-45-39(48)32-19-10-11-20-33(32)40(45)49)38(47)43-37(46)35(41-23-28-14-6-4-7-15-28)22-30-24-42-34-21-13-12-18-31(30)34/h4-21,24,27,35-36,41-42H,3,22-23,25-26H2,1-2H3,(H,44,50)(H,43,46,47)/t27-,35-,36-,52?/m0/s1.

What are the key properties of (2S,3S)-N-[(2S)-2-(benzylamino)-3-(1H-indol-3-yl)propanoyl]-2-[[(1,3-dioxoisoindol-2-yl)methyl-phenylmethoxyphosphoryl]amino]-3-methylpentanamide?

(2S,3S)-N-[(2S)-2-(benzylamino)-3-(1H-indol-3-yl)propanoyl]-2-[[(1,3-dioxoisoindol-2-yl)methyl-phenylmethoxyphosphoryl]amino]-3-methylpentanamide has a molecular weight of 719.78 g/mol, XLogP of 6.18, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-N-[(2S)-2-(benzylamino)-3-(1H-indol-3-yl)propanoyl]-2-[[(1,3-dioxoisoindol-2-yl)methyl-phenylmethoxyphosphoryl]amino]-3-methylpentanamide is sourced from PubChem (CID 3083038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).