benzyl N-[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-5-[[amino(nitramido)methylidene]amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

C49H61N11O11 — CID 131711035

About benzyl N-[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-5-[[amino(nitramido)methylidene]amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

benzyl N-[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-5-[[amino(nitramido)methylidene]amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 131711035) has the molecular formula C49H61N11O11 and a molecular weight of 980.09 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-5-[[amino(nitramido)methylidene]amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-5-[[amino(nitramido)methylidene]amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
• PubChem CID: 131711035
• Molecular Formula: C49H61N11O11
• Molecular Weight: 980.09 g/mol
• Exact Mass: 979.46
• IUPAC Name: benzyl N-[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-5-[[amino(nitramido)methylidene]amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
• SMILES: CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCC/N=C(\N)N[N+](=O)[O-])C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
• InChI: InChI=1S/C49H61N11O11/c1-31(2)25-39(58-49(68)71-30-35-17-10-5-11-18-35)45(65)55-37(19-12-24-52-48(51)59-60(69)70)44(64)53-29-42(62)54-40(27-32-13-6-3-7-14-32)46(66)57-41(28-33-15-8-4-9-16-33)47(67)56-38(43(50)63)26-34-20-22-36(61)23-21-34/h3-11,13-18,20-23,31,37-41,61H,12,19,24-30H2,1-2H3,(H2,50,63)(H,53,64)(H,54,62)(H,55,65)(H,56,67)(H,57,66)(H,58,68)(H3,51,52,59)/t37-,38-,39-,40-,41-/m0/s1
• InChIKey: MZNDJAGVVZXSPO-LSLOANPCSA-N
• XLogP: 1.18
• TPSA: 340.70 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 12
• Rotatable Bonds: 27
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	980.09
LogP ≤ 5	1.18
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-5-[[amino(nitramido)methylidene]amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The IUPAC name of benzyl N-[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-5-[[amino(nitramido)methylidene]amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 131711035) is benzyl N-[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-5-[[amino(nitramido)methylidene]amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-5-[[amino(nitramido)methylidene]amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The canonical SMILES for benzyl N-[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-5-[[amino(nitramido)methylidene]amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCC/N=C(\N)N[N+](=O)[O-])C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O.

What is the InChIKey of benzyl N-[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-5-[[amino(nitramido)methylidene]amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The InChIKey is MZNDJAGVVZXSPO-LSLOANPCSA-N. The full InChI is InChI=1S/C49H61N11O11/c1-31(2)25-39(58-49(68)71-30-35-17-10-5-11-18-35)45(65)55-37(19-12-24-52-48(51)59-60(69)70)44(64)53-29-42(62)54-40(27-32-13-6-3-7-14-32)46(66)57-41(28-33-15-8-4-9-16-33)47(67)56-38(43(50)63)26-34-20-22-36(61)23-21-34/h3-11,13-18,20-23,31,37-41,61H,12,19,24-30H2,1-2H3,(H2,50,63)(H,53,64)(H,54,62)(H,55,65)(H,56,67)(H,57,66)(H,58,68)(H3,51,52,59)/t37-,38-,39-,40-,41-/m0/s1.

What are the key properties of benzyl N-[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-5-[[amino(nitramido)methylidene]amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

benzyl N-[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-5-[[amino(nitramido)methylidene]amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 980.09 g/mol, XLogP of 1.18, 27 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-5-[[amino(nitramido)methylidene]amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 131711035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).