benzyl N-[(2R)-1-[(2S)-2-[4-(diaminomethylideneamino)butylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate

C27H36N6O4 — CID 12042961

IUPACbenzyl N-[(2R)-1-[(2S)-2-[4-(diaminomethylideneamino)butylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESNC(N)=NCCCCNC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C27H36N6O4/c28-26(29)31-16-8-7-15-30-24(34)23-14-9-17-33(23)25(35)22(18-20-10-3-1-4-11-20)32-27(36)37-19-21-12-5-2-6-13-21/h1-6,10-13,22-23H,7-9,14-19H2,(H,30,34)(H,32,36)(H4,28,29,31)/t22-,23+/m1/s1
InChIKeyNEOKRLIESSUWLL-PKTZIBPZSA-N
MW508.62 g/mol
LogP1.68
Rot. Bonds12

About benzyl N-[(2R)-1-[(2S)-2-[4-(diaminomethylideneamino)butylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate

benzyl N-[(2R)-1-[(2S)-2-[4-(diaminomethylideneamino)butylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 12042961) has the molecular formula C27H36N6O4 and a molecular weight of 508.62 g/mol. Its IUPAC name is benzyl N-[(2R)-1-[(2S)-2-[4-(diaminomethylideneamino)butylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2R)-1-[(2S)-2-[4-(diaminomethylideneamino)butylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID12042961
Molecular FormulaC27H36N6O4
Molecular Weight508.62 g/mol
Exact Mass508.28
IUPAC Namebenzyl N-[(2R)-1-[(2S)-2-[4-(diaminomethylideneamino)butylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESNC(N)=NCCCCNC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C27H36N6O4/c28-26(29)31-16-8-7-15-30-24(34)23-14-9-17-33(23)25(35)22(18-20-10-3-1-4-11-20)32-27(36)37-19-21-12-5-2-6-13-21/h1-6,10-13,22-23H,7-9,14-19H2,(H,30,34)(H,32,36)(H4,28,29,31)/t22-,23+/m1/s1
InChIKeyNEOKRLIESSUWLL-PKTZIBPZSA-N
XLogP1.68
TPSA152.14 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.62
LogP ≤ 51.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2R)-1-[(2S)-2-[4-(diaminomethylideneamino)butylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2R)-1-[(2S)-2-[4-(diaminomethylideneamino)butylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 12042961) is benzyl N-[(2R)-1-[(2S)-2-[4-(diaminomethylideneamino)butylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2R)-1-[(2S)-2-[4-(diaminomethylideneamino)butylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2R)-1-[(2S)-2-[4-(diaminomethylideneamino)butylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate is NC(N)=NCCCCNC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2R)-1-[(2S)-2-[4-(diaminomethylideneamino)butylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is NEOKRLIESSUWLL-PKTZIBPZSA-N. The full InChI is InChI=1S/C27H36N6O4/c28-26(29)31-16-8-7-15-30-24(34)23-14-9-17-33(23)25(35)22(18-20-10-3-1-4-11-20)32-27(36)37-19-21-12-5-2-6-13-21/h1-6,10-13,22-23H,7-9,14-19H2,(H,30,34)(H,32,36)(H4,28,29,31)/t22-,23+/m1/s1.
What are the key properties of benzyl N-[(2R)-1-[(2S)-2-[4-(diaminomethylideneamino)butylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate?
benzyl N-[(2R)-1-[(2S)-2-[4-(diaminomethylideneamino)butylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 508.62 g/mol, XLogP of 1.68, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2R)-1-[(2S)-2-[4-(diaminomethylideneamino)butylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 12042961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).