[(3S)-6-(diaminomethylideneamino)-2-oxo-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexyl] 2,6-dimethylbenzoate

C33H39N5O6 — CID 643625

IUPAC[(3S)-6-(diaminomethylideneamino)-2-oxo-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexyl] 2,6-dimethylbenzoate
SMILESCc1cccc(C)c1C(=O)OCC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C33H39N5O6/c1-22-11-9-12-23(2)29(22)31(41)43-21-28(39)26(17-10-18-36-32(34)35)37-30(40)27(19-24-13-5-3-6-14-24)38-33(42)44-20-25-15-7-4-8-16-25/h3-9,11-16,26-27H,10,17-21H2,1-2H3,(H,37,40)(H,38,42)(H4,34,35,36)/t26-,27-/m0/s1
InChIKeyAHCLHJFPKBHMDV-SVBPBHIXSA-N
MW601.70 g/mol
LogP3.11
Rot. Bonds15

About [(3S)-6-(diaminomethylideneamino)-2-oxo-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexyl] 2,6-dimethylbenzoate

[(3S)-6-(diaminomethylideneamino)-2-oxo-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexyl] 2,6-dimethylbenzoate (PubChem CID 643625) has the molecular formula C33H39N5O6 and a molecular weight of 601.70 g/mol. Its IUPAC name is [(3S)-6-(diaminomethylideneamino)-2-oxo-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexyl] 2,6-dimethylbenzoate.

Molecular Properties

Compound Name[(3S)-6-(diaminomethylideneamino)-2-oxo-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexyl] 2,6-dimethylbenzoate
PubChem CID643625
Molecular FormulaC33H39N5O6
Molecular Weight601.70 g/mol
Exact Mass601.29
IUPAC Name[(3S)-6-(diaminomethylideneamino)-2-oxo-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexyl] 2,6-dimethylbenzoate
SMILESCc1cccc(C)c1C(=O)OCC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C33H39N5O6/c1-22-11-9-12-23(2)29(22)31(41)43-21-28(39)26(17-10-18-36-32(34)35)37-30(40)27(19-24-13-5-3-6-14-24)38-33(42)44-20-25-15-7-4-8-16-25/h3-9,11-16,26-27H,10,17-21H2,1-2H3,(H,37,40)(H,38,42)(H4,34,35,36)/t26-,27-/m0/s1
InChIKeyAHCLHJFPKBHMDV-SVBPBHIXSA-N
XLogP3.11
TPSA175.20 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.70
LogP ≤ 53.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

CID 643624
CID 643624
CID 643626
CID 643626
CID 643627
CID 643627
CID 72699260
CID 72699260
CID 643623
CID 643623
CID 25243819
CID 25243819
CID 25243820
CID 25243820
CID 25243821
CID 25243821
CID 44329582
CID 44329582
CID 73293025
CID 73293025
CID 145983652
CID 145983652
CID 6478186
CID 6478186

Frequently Asked Questions

What is the IUPAC name of [(3S)-6-(diaminomethylideneamino)-2-oxo-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexyl] 2,6-dimethylbenzoate?
The IUPAC name of [(3S)-6-(diaminomethylideneamino)-2-oxo-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexyl] 2,6-dimethylbenzoate (CID 643625) is [(3S)-6-(diaminomethylideneamino)-2-oxo-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexyl] 2,6-dimethylbenzoate.
What is the SMILES notation for [(3S)-6-(diaminomethylideneamino)-2-oxo-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexyl] 2,6-dimethylbenzoate?
The canonical SMILES for [(3S)-6-(diaminomethylideneamino)-2-oxo-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexyl] 2,6-dimethylbenzoate is Cc1cccc(C)c1C(=O)OCC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1.
What is the InChIKey of [(3S)-6-(diaminomethylideneamino)-2-oxo-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexyl] 2,6-dimethylbenzoate?
The InChIKey is AHCLHJFPKBHMDV-SVBPBHIXSA-N. The full InChI is InChI=1S/C33H39N5O6/c1-22-11-9-12-23(2)29(22)31(41)43-21-28(39)26(17-10-18-36-32(34)35)37-30(40)27(19-24-13-5-3-6-14-24)38-33(42)44-20-25-15-7-4-8-16-25/h3-9,11-16,26-27H,10,17-21H2,1-2H3,(H,37,40)(H,38,42)(H4,34,35,36)/t26-,27-/m0/s1.
What are the key properties of [(3S)-6-(diaminomethylideneamino)-2-oxo-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexyl] 2,6-dimethylbenzoate?
[(3S)-6-(diaminomethylideneamino)-2-oxo-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexyl] 2,6-dimethylbenzoate has a molecular weight of 601.70 g/mol, XLogP of 3.11, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-6-(diaminomethylideneamino)-2-oxo-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexyl] 2,6-dimethylbenzoate is sourced from PubChem (CID 643625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).