(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-N-[(2S)-1-[(6'-aminospiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-5-methylhexanamide

C44H51N5O7 — CID 138644204

About (2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-N-[(2S)-1-[(6'-aminospiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-5-methylhexanamide

(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-N-[(2S)-1-[(6'-aminospiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-5-methylhexanamide (PubChem CID 138644204) has the molecular formula C44H51N5O7 and a molecular weight of 761.92 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-N-[(2S)-1-[(6'-aminospiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-5-methylhexanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-N-[(2S)-1-[(6'-aminospiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-5-methylhexanamide
• PubChem CID: 138644204
• Molecular Formula: C44H51N5O7
• Molecular Weight: 761.92 g/mol
• Exact Mass: 761.38
• IUPAC Name: (2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-N-[(2S)-1-[(6'-aminospiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-5-methylhexanamide
• SMILES: CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)Nc1ccc2c(c1)Oc1cc(N)ccc1C21OCc2ccccc21
• InChI: InChI=1S/C44H51N5O7/c1-25(2)10-19-36(48-43(54)37(20-26(3)4)46-27(5)50)41(52)49-38(21-28-11-15-32(51)16-12-28)42(53)47-31-14-18-35-40(23-31)56-39-22-30(45)13-17-34(39)44(35)33-9-7-6-8-29(33)24-55-44/h6-9,11-18,22-23,25-26,36-38,51H,10,19-21,24,45H2,1-5H3,(H,46,50)(H,47,53)(H,48,54)(H,49,52)/t36-,37-,38-,44?/m0/s1
• InChIKey: OVDVIFSXYCDZTA-WEJIKJOXSA-N
• XLogP: 6.04
• TPSA: 181.11 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	761.92
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-N-[(2S)-1-[(6'-aminospiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-5-methylhexanamide?

The IUPAC name of (2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-N-[(2S)-1-[(6'-aminospiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-5-methylhexanamide (CID 138644204) is (2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-N-[(2S)-1-[(6'-aminospiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-5-methylhexanamide.

What is the SMILES notation for (2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-N-[(2S)-1-[(6'-aminospiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-5-methylhexanamide?

The canonical SMILES for (2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-N-[(2S)-1-[(6'-aminospiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-5-methylhexanamide is CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)Nc1ccc2c(c1)Oc1cc(N)ccc1C21OCc2ccccc21.

What is the InChIKey of (2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-N-[(2S)-1-[(6'-aminospiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-5-methylhexanamide?

The InChIKey is OVDVIFSXYCDZTA-WEJIKJOXSA-N. The full InChI is InChI=1S/C44H51N5O7/c1-25(2)10-19-36(48-43(54)37(20-26(3)4)46-27(5)50)41(52)49-38(21-28-11-15-32(51)16-12-28)42(53)47-31-14-18-35-40(23-31)56-39-22-30(45)13-17-34(39)44(35)33-9-7-6-8-29(33)24-55-44/h6-9,11-18,22-23,25-26,36-38,51H,10,19-21,24,45H2,1-5H3,(H,46,50)(H,47,53)(H,48,54)(H,49,52)/t36-,37-,38-,44?/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-N-[(2S)-1-[(6'-aminospiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-5-methylhexanamide?

(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-N-[(2S)-1-[(6'-aminospiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-5-methylhexanamide has a molecular weight of 761.92 g/mol, XLogP of 6.04, 14 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-N-[(2S)-1-[(6'-aminospiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-5-methylhexanamide is sourced from PubChem (CID 138644204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).