(2-chlorophenyl)methyl N-[(5S)-6-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-[[(2S)-2-[[5-[bis(phenylmethoxycarbonylamino)methylideneamino]-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-6-oxohexyl]carbamate

C64H72ClN9O13 — CID 144877795

About (2-chlorophenyl)methyl N-[(5S)-6-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-[[(2S)-2-[[5-[bis(phenylmethoxycarbonylamino)methylideneamino]-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-6-oxohexyl]carbamate

(2-chlorophenyl)methyl N-[(5S)-6-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-[[(2S)-2-[[5-[bis(phenylmethoxycarbonylamino)methylideneamino]-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-6-oxohexyl]carbamate (PubChem CID 144877795) has the molecular formula C64H72ClN9O13 and a molecular weight of 1210.78 g/mol. Its IUPAC name is (2-chlorophenyl)methyl N-[(5S)-6-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-[[(2S)-2-[[5-[bis(phenylmethoxycarbonylamino)methylideneamino]-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-6-oxohexyl]carbamate.

Molecular Properties

• Compound Name: (2-chlorophenyl)methyl N-[(5S)-6-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-[[(2S)-2-[[5-[bis(phenylmethoxycarbonylamino)methylideneamino]-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-6-oxohexyl]carbamate
• PubChem CID: 144877795
• Molecular Formula: C64H72ClN9O13
• Molecular Weight: 1210.78 g/mol
• Exact Mass: 1209.49
• IUPAC Name: (2-chlorophenyl)methyl N-[(5S)-6-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-[[(2S)-2-[[5-[bis(phenylmethoxycarbonylamino)methylideneamino]-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-6-oxohexyl]carbamate
• SMILES: Cc1cc(O)cc(C)c1C[C@H](NC(=O)C(CCCN=C(NC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1Cl)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
• InChI: InChI=1S/C64H72ClN9O13/c1-42-34-49(75)35-43(2)50(42)37-55(59(79)69-52(57(77)70-54(56(66)76)36-44-20-7-3-8-21-44)30-17-18-32-68-61(80)87-41-48-28-15-16-29-51(48)65)71-58(78)53(72-62(81)84-38-45-22-9-4-10-23-45)31-19-33-67-60(73-63(82)85-39-46-24-11-5-12-25-46)74-64(83)86-40-47-26-13-6-14-27-47/h3-16,20-29,34-35,52-55,75H,17-19,30-33,36-41H2,1-2H3,(H2,66,76)(H,68,80)(H,69,79)(H,70,77)(H,71,78)(H,72,81)(H2,67,73,74,82,83)/t52-,53?,54-,55-/m0/s1
• InChIKey: XOUZDOBULMRGDT-GSSCCIJGSA-N
• XLogP: 7.77
• TPSA: 316.30 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 14
• Rotatable Bonds: 29
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1210.78
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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 (2-chlorophenyl)methyl N-[(5S)-6-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-[[(2S)-2-[[5-[bis(phenylmethoxycarbonylamino)methylideneamino]-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-6-oxohexyl]carbamate?

The IUPAC name of (2-chlorophenyl)methyl N-[(5S)-6-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-[[(2S)-2-[[5-[bis(phenylmethoxycarbonylamino)methylideneamino]-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-6-oxohexyl]carbamate (CID 144877795) is (2-chlorophenyl)methyl N-[(5S)-6-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-[[(2S)-2-[[5-[bis(phenylmethoxycarbonylamino)methylideneamino]-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-6-oxohexyl]carbamate.

What is the SMILES notation for (2-chlorophenyl)methyl N-[(5S)-6-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-[[(2S)-2-[[5-[bis(phenylmethoxycarbonylamino)methylideneamino]-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-6-oxohexyl]carbamate?

The canonical SMILES for (2-chlorophenyl)methyl N-[(5S)-6-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-[[(2S)-2-[[5-[bis(phenylmethoxycarbonylamino)methylideneamino]-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-6-oxohexyl]carbamate is Cc1cc(O)cc(C)c1C[C@H](NC(=O)C(CCCN=C(NC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1Cl)C(=O)N[C@@H](Cc1ccccc1)C(N)=O.

What is the InChIKey of (2-chlorophenyl)methyl N-[(5S)-6-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-[[(2S)-2-[[5-[bis(phenylmethoxycarbonylamino)methylideneamino]-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-6-oxohexyl]carbamate?

The InChIKey is XOUZDOBULMRGDT-GSSCCIJGSA-N. The full InChI is InChI=1S/C64H72ClN9O13/c1-42-34-49(75)35-43(2)50(42)37-55(59(79)69-52(57(77)70-54(56(66)76)36-44-20-7-3-8-21-44)30-17-18-32-68-61(80)87-41-48-28-15-16-29-51(48)65)71-58(78)53(72-62(81)84-38-45-22-9-4-10-23-45)31-19-33-67-60(73-63(82)85-39-46-24-11-5-12-25-46)74-64(83)86-40-47-26-13-6-14-27-47/h3-16,20-29,34-35,52-55,75H,17-19,30-33,36-41H2,1-2H3,(H2,66,76)(H,68,80)(H,69,79)(H,70,77)(H,71,78)(H,72,81)(H2,67,73,74,82,83)/t52-,53?,54-,55-/m0/s1.

What are the key properties of (2-chlorophenyl)methyl N-[(5S)-6-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-[[(2S)-2-[[5-[bis(phenylmethoxycarbonylamino)methylideneamino]-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-6-oxohexyl]carbamate?

(2-chlorophenyl)methyl N-[(5S)-6-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-[[(2S)-2-[[5-[bis(phenylmethoxycarbonylamino)methylideneamino]-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-6-oxohexyl]carbamate has a molecular weight of 1210.78 g/mol, XLogP of 7.77, 29 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2-chlorophenyl)methyl N-[(5S)-6-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-[[(2S)-2-[[5-[bis(phenylmethoxycarbonylamino)methylideneamino]-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-6-oxohexyl]carbamate is sourced from PubChem (CID 144877795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).