tert-butyl N-[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-6-(3-methoxypropanoylamino)-1-oxohexan-2-yl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate

C41H63N9O9 — CID 162529555

About tert-butyl N-[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-6-(3-methoxypropanoylamino)-1-oxohexan-2-yl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate

tert-butyl N-[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-6-(3-methoxypropanoylamino)-1-oxohexan-2-yl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate (PubChem CID 162529555) has the molecular formula C41H63N9O9 and a molecular weight of 826.01 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-6-(3-methoxypropanoylamino)-1-oxohexan-2-yl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-6-(3-methoxypropanoylamino)-1-oxohexan-2-yl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate
• PubChem CID: 162529555
• Molecular Formula: C41H63N9O9
• Molecular Weight: 826.01 g/mol
• Exact Mass: 825.47
• IUPAC Name: tert-butyl N-[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-6-(3-methoxypropanoylamino)-1-oxohexan-2-yl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate
• SMILES: COCCC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1c(C)cc(O)cc1C)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
• InChI: InChI=1S/C41H63N9O9/c1-25-21-28(51)22-26(2)29(25)24-33(49-37(55)31(16-12-19-46-39(43)44)50-40(57)59-41(3,4)5)38(56)47-30(15-10-11-18-45-34(52)17-20-58-6)36(54)48-32(35(42)53)23-27-13-8-7-9-14-27/h7-9,13-14,21-22,30-33,51H,10-12,15-20,23-24H2,1-6H3,(H2,42,53)(H,45,52)(H,47,56)(H,48,54)(H,49,55)(H,50,57)(H4,43,44,46)/t30-,31+,32-,33-/m0/s1
• InChIKey: UYUBGQKXWHDHSU-YGXYGYJOSA-N
• XLogP: 1.00
• TPSA: 291.68 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 10
• Rotatable Bonds: 24
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	826.01
LogP ≤ 5	1.00
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	10

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'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-6-(3-methoxypropanoylamino)-1-oxohexan-2-yl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-6-(3-methoxypropanoylamino)-1-oxohexan-2-yl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate (CID 162529555) is tert-butyl N-[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-6-(3-methoxypropanoylamino)-1-oxohexan-2-yl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-6-(3-methoxypropanoylamino)-1-oxohexan-2-yl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-6-(3-methoxypropanoylamino)-1-oxohexan-2-yl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate is COCCC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1c(C)cc(O)cc1C)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O.

What is the InChIKey of tert-butyl N-[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-6-(3-methoxypropanoylamino)-1-oxohexan-2-yl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate?

The InChIKey is UYUBGQKXWHDHSU-YGXYGYJOSA-N. The full InChI is InChI=1S/C41H63N9O9/c1-25-21-28(51)22-26(2)29(25)24-33(49-37(55)31(16-12-19-46-39(43)44)50-40(57)59-41(3,4)5)38(56)47-30(15-10-11-18-45-34(52)17-20-58-6)36(54)48-32(35(42)53)23-27-13-8-7-9-14-27/h7-9,13-14,21-22,30-33,51H,10-12,15-20,23-24H2,1-6H3,(H2,42,53)(H,45,52)(H,47,56)(H,48,54)(H,49,55)(H,50,57)(H4,43,44,46)/t30-,31+,32-,33-/m0/s1.

What are the key properties of tert-butyl N-[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-6-(3-methoxypropanoylamino)-1-oxohexan-2-yl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate?

tert-butyl N-[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-6-(3-methoxypropanoylamino)-1-oxohexan-2-yl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate has a molecular weight of 826.01 g/mol, XLogP of 1.00, 24 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-6-(3-methoxypropanoylamino)-1-oxohexan-2-yl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 162529555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).