benzyl N-[(2R,5S)-9-[bis(phenylmethoxycarbonylamino)methylideneamino]-1-chloro-2-methyl-4-oxo-1-phenylnonan-5-yl]carbamate

C41H45ClN4O7 — CID 146776360

IUPACbenzyl N-[(2R,5S)-9-[bis(phenylmethoxycarbonylamino)methylideneamino]-1-chloro-2-methyl-4-oxo-1-phenylnonan-5-yl]carbamate
SMILESC[C@H](CC(=O)[C@H](CCCCN=C(NC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)C(Cl)c1ccccc1
InChIInChI=1S/C41H45ClN4O7/c1-30(37(42)34-22-12-5-13-23-34)26-36(47)35(44-39(48)51-27-31-16-6-2-7-17-31)24-14-15-25-43-38(45-40(49)52-28-32-18-8-3-9-19-32)46-41(50)53-29-33-20-10-4-11-21-33/h2-13,16-23,30,35,37H,14-15,24-29H2,1H3,(H,44,48)(H2,43,45,46,49,50)/t30-,35+,37?/m1/s1
InChIKeyRSUNNNIXUQANKS-MMUALWSYSA-N
MW741.29 g/mol
LogP8.24
Rot. Bonds17

About benzyl N-[(2R,5S)-9-[bis(phenylmethoxycarbonylamino)methylideneamino]-1-chloro-2-methyl-4-oxo-1-phenylnonan-5-yl]carbamate

benzyl N-[(2R,5S)-9-[bis(phenylmethoxycarbonylamino)methylideneamino]-1-chloro-2-methyl-4-oxo-1-phenylnonan-5-yl]carbamate (PubChem CID 146776360) has the molecular formula C41H45ClN4O7 and a molecular weight of 741.29 g/mol. Its IUPAC name is benzyl N-[(2R,5S)-9-[bis(phenylmethoxycarbonylamino)methylideneamino]-1-chloro-2-methyl-4-oxo-1-phenylnonan-5-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2R,5S)-9-[bis(phenylmethoxycarbonylamino)methylideneamino]-1-chloro-2-methyl-4-oxo-1-phenylnonan-5-yl]carbamate
PubChem CID146776360
Molecular FormulaC41H45ClN4O7
Molecular Weight741.29 g/mol
Exact Mass740.30
IUPAC Namebenzyl N-[(2R,5S)-9-[bis(phenylmethoxycarbonylamino)methylideneamino]-1-chloro-2-methyl-4-oxo-1-phenylnonan-5-yl]carbamate
SMILESC[C@H](CC(=O)[C@H](CCCCN=C(NC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)C(Cl)c1ccccc1
InChIInChI=1S/C41H45ClN4O7/c1-30(37(42)34-22-12-5-13-23-34)26-36(47)35(44-39(48)51-27-31-16-6-2-7-17-31)24-14-15-25-43-38(45-40(49)52-28-32-18-8-3-9-19-32)46-41(50)53-29-33-20-10-4-11-21-33/h2-13,16-23,30,35,37H,14-15,24-29H2,1H3,(H,44,48)(H2,43,45,46,49,50)/t30-,35+,37?/m1/s1
InChIKeyRSUNNNIXUQANKS-MMUALWSYSA-N
XLogP8.24
TPSA144.42 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.29
LogP ≤ 58.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

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benzyl N-[N'-[(4R)-5-amino-4-[[(1R)-1-(4-hydroxyphenyl)ethyl]amino]-5-oxopentyl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate
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CID 10577049
benzyl N-[N'-(2-aminoethyl)-N-phenylmethoxycarbonylcarbamimidoyl]carbamate
CID 70952409
benzyl N-[(2S)-1-[8-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]octylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 25216027
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CID 25082488
3-[bis(phenylmethoxycarbonylamino)methylideneamino]propanoic acid
CID 15229480
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CID 15383000
benzyl N-[N'-[(4S)-4-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentyl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate
CID 11136225
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CID 70447472

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2R,5S)-9-[bis(phenylmethoxycarbonylamino)methylideneamino]-1-chloro-2-methyl-4-oxo-1-phenylnonan-5-yl]carbamate?
The IUPAC name of benzyl N-[(2R,5S)-9-[bis(phenylmethoxycarbonylamino)methylideneamino]-1-chloro-2-methyl-4-oxo-1-phenylnonan-5-yl]carbamate (CID 146776360) is benzyl N-[(2R,5S)-9-[bis(phenylmethoxycarbonylamino)methylideneamino]-1-chloro-2-methyl-4-oxo-1-phenylnonan-5-yl]carbamate.
What is the SMILES notation for benzyl N-[(2R,5S)-9-[bis(phenylmethoxycarbonylamino)methylideneamino]-1-chloro-2-methyl-4-oxo-1-phenylnonan-5-yl]carbamate?
The canonical SMILES for benzyl N-[(2R,5S)-9-[bis(phenylmethoxycarbonylamino)methylideneamino]-1-chloro-2-methyl-4-oxo-1-phenylnonan-5-yl]carbamate is C[C@H](CC(=O)[C@H](CCCCN=C(NC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)C(Cl)c1ccccc1.
What is the InChIKey of benzyl N-[(2R,5S)-9-[bis(phenylmethoxycarbonylamino)methylideneamino]-1-chloro-2-methyl-4-oxo-1-phenylnonan-5-yl]carbamate?
The InChIKey is RSUNNNIXUQANKS-MMUALWSYSA-N. The full InChI is InChI=1S/C41H45ClN4O7/c1-30(37(42)34-22-12-5-13-23-34)26-36(47)35(44-39(48)51-27-31-16-6-2-7-17-31)24-14-15-25-43-38(45-40(49)52-28-32-18-8-3-9-19-32)46-41(50)53-29-33-20-10-4-11-21-33/h2-13,16-23,30,35,37H,14-15,24-29H2,1H3,(H,44,48)(H2,43,45,46,49,50)/t30-,35+,37?/m1/s1.
What are the key properties of benzyl N-[(2R,5S)-9-[bis(phenylmethoxycarbonylamino)methylideneamino]-1-chloro-2-methyl-4-oxo-1-phenylnonan-5-yl]carbamate?
benzyl N-[(2R,5S)-9-[bis(phenylmethoxycarbonylamino)methylideneamino]-1-chloro-2-methyl-4-oxo-1-phenylnonan-5-yl]carbamate has a molecular weight of 741.29 g/mol, XLogP of 8.24, 17 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2R,5S)-9-[bis(phenylmethoxycarbonylamino)methylideneamino]-1-chloro-2-methyl-4-oxo-1-phenylnonan-5-yl]carbamate is sourced from PubChem (CID 146776360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).