2-[[2-[[(4-chlorophenyl)methylcarbamoylamino]-methylamino]acetyl]amino]-N-(1,1-diethoxypropan-2-yl)-N-(naphthalen-1-ylmethyl)propanamide

C32H42ClN5O5 — CID 67088434

IUPAC2-[[2-[[(4-chlorophenyl)methylcarbamoylamino]-methylamino]acetyl]amino]-N-(1,1-diethoxypropan-2-yl)-N-(naphthalen-1-ylmethyl)propanamide
SMILESCCOC(OCC)C(C)N(Cc1cccc2ccccc12)C(=O)C(C)NC(=O)CN(C)NC(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C32H42ClN5O5/c1-6-42-31(43-7-2)23(4)38(20-26-13-10-12-25-11-8-9-14-28(25)26)30(40)22(3)35-29(39)21-37(5)36-32(41)34-19-24-15-17-27(33)18-16-24/h8-18,22-23,31H,6-7,19-21H2,1-5H3,(H,35,39)(H2,34,36,41)
InChIKeySYOJFKXAEIFSPF-UHFFFAOYSA-N
MW612.17 g/mol
LogP4.46
Rot. Bonds15

About 2-[[2-[[(4-chlorophenyl)methylcarbamoylamino]-methylamino]acetyl]amino]-N-(1,1-diethoxypropan-2-yl)-N-(naphthalen-1-ylmethyl)propanamide

2-[[2-[[(4-chlorophenyl)methylcarbamoylamino]-methylamino]acetyl]amino]-N-(1,1-diethoxypropan-2-yl)-N-(naphthalen-1-ylmethyl)propanamide (PubChem CID 67088434) has the molecular formula C32H42ClN5O5 and a molecular weight of 612.17 g/mol. Its IUPAC name is 2-[[2-[[(4-chlorophenyl)methylcarbamoylamino]-methylamino]acetyl]amino]-N-(1,1-diethoxypropan-2-yl)-N-(naphthalen-1-ylmethyl)propanamide.

Molecular Properties

Compound Name2-[[2-[[(4-chlorophenyl)methylcarbamoylamino]-methylamino]acetyl]amino]-N-(1,1-diethoxypropan-2-yl)-N-(naphthalen-1-ylmethyl)propanamide
PubChem CID67088434
Molecular FormulaC32H42ClN5O5
Molecular Weight612.17 g/mol
Exact Mass611.29
IUPAC Name2-[[2-[[(4-chlorophenyl)methylcarbamoylamino]-methylamino]acetyl]amino]-N-(1,1-diethoxypropan-2-yl)-N-(naphthalen-1-ylmethyl)propanamide
SMILESCCOC(OCC)C(C)N(Cc1cccc2ccccc12)C(=O)C(C)NC(=O)CN(C)NC(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C32H42ClN5O5/c1-6-42-31(43-7-2)23(4)38(20-26-13-10-12-25-11-8-9-14-28(25)26)30(40)22(3)35-29(39)21-37(5)36-32(41)34-19-24-15-17-27(33)18-16-24/h8-18,22-23,31H,6-7,19-21H2,1-5H3,(H,35,39)(H2,34,36,41)
InChIKeySYOJFKXAEIFSPF-UHFFFAOYSA-N
XLogP4.46
TPSA112.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.17
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[2-[[(4-chlorophenyl)methylcarbamoylamino]-methylamino]acetyl]amino]-N-(1,1-diethoxypropan-2-yl)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-N-(naphthalen-1-ylmethyl)propanamide
CID 67088480
N-(1-benzothiophen-3-ylmethyl)-N-(1,1-diethoxypropan-2-yl)-2-[[2-[methyl-(naphthalen-1-ylmethylcarbamoylamino)amino]acetyl]amino]propanamide
CID 67088465
2-[[2-[(benzylcarbamoylamino)-methylamino]acetyl]amino]-N-(1,1-diethoxypropan-2-yl)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-N-(naphthalen-1-ylmethyl)propanamide
CID 67075570
N-(1,1-diethoxypropan-2-yl)-2-[[2-[(ethylcarbamoylamino)-methylamino]acetyl]amino]-3-methoxy-N-(naphthalen-1-ylmethyl)propanamide
CID 67075586
(2S)-N-[(2S)-1,1-diethoxypropan-2-yl]-2-[[2-[methyl-(naphthalen-1-ylmethylcarbamoylamino)amino]acetyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-N-(naphthalen-1-ylmethyl)propanamide
CID 67088188
tert-butyl 4-[[(2S)-1,1-diethoxypropan-2-yl]-(naphthalen-1-ylmethyl)amino]-3-[[2-[methyl-(naphthalen-1-ylmethylcarbamoylamino)amino]acetyl]amino]-4-oxobutanoate
CID 67088247
tert-butyl (3S)-4-[[(2S)-1,1-diethoxypropan-2-yl]-(naphthalen-1-ylmethyl)amino]-3-[[2-[methyl-(naphthalen-1-ylmethylcarbamoylamino)amino]acetyl]amino]-4-oxobutanoate
CID 67088249
(2S)-N-[(2S)-1,1-diethoxypropan-2-yl]-2-[[2-[(ethylcarbamoylamino)-methylamino]acetyl]amino]-3-[(2-methylpropan-2-yl)oxy]-N-(naphthalen-1-ylmethyl)propanamide
CID 67088314
tert-butyl-[6-[1,1-diethoxypropan-2-yl(naphthalen-1-ylmethyl)amino]-5-[[2-[methyl-(naphthalen-1-ylmethylcarbamoylamino)amino]acetyl]amino]-6-oxohexyl]carbamic acid
CID 67088630
N-(1,1-diethoxypropan-2-yl)-2-[[2-[(ethylcarbamoylamino)-methylamino]acetyl]amino]-3-(furan-2-yl)-N-(naphthalen-1-ylmethyl)propanamide
CID 67075265
(2S)-N-(1-benzothiophen-3-ylmethyl)-2-[[2-[[(4-chlorophenyl)methylcarbamoylamino]-methylamino]acetyl]amino]-N-[(2S)-1,1-diethoxypropan-2-yl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide
CID 67075559
(2S)-N-(1-benzothiophen-3-ylmethyl)-N-[(2S)-1,1-diethoxypropan-2-yl]-2-[[2-[methyl-(naphthalen-1-ylmethylcarbamoylamino)amino]acetyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide
CID 67075548

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[(4-chlorophenyl)methylcarbamoylamino]-methylamino]acetyl]amino]-N-(1,1-diethoxypropan-2-yl)-N-(naphthalen-1-ylmethyl)propanamide?
The IUPAC name of 2-[[2-[[(4-chlorophenyl)methylcarbamoylamino]-methylamino]acetyl]amino]-N-(1,1-diethoxypropan-2-yl)-N-(naphthalen-1-ylmethyl)propanamide (CID 67088434) is 2-[[2-[[(4-chlorophenyl)methylcarbamoylamino]-methylamino]acetyl]amino]-N-(1,1-diethoxypropan-2-yl)-N-(naphthalen-1-ylmethyl)propanamide.
What is the SMILES notation for 2-[[2-[[(4-chlorophenyl)methylcarbamoylamino]-methylamino]acetyl]amino]-N-(1,1-diethoxypropan-2-yl)-N-(naphthalen-1-ylmethyl)propanamide?
The canonical SMILES for 2-[[2-[[(4-chlorophenyl)methylcarbamoylamino]-methylamino]acetyl]amino]-N-(1,1-diethoxypropan-2-yl)-N-(naphthalen-1-ylmethyl)propanamide is CCOC(OCC)C(C)N(Cc1cccc2ccccc12)C(=O)C(C)NC(=O)CN(C)NC(=O)NCc1ccc(Cl)cc1.
What is the InChIKey of 2-[[2-[[(4-chlorophenyl)methylcarbamoylamino]-methylamino]acetyl]amino]-N-(1,1-diethoxypropan-2-yl)-N-(naphthalen-1-ylmethyl)propanamide?
The InChIKey is SYOJFKXAEIFSPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42ClN5O5/c1-6-42-31(43-7-2)23(4)38(20-26-13-10-12-25-11-8-9-14-28(25)26)30(40)22(3)35-29(39)21-37(5)36-32(41)34-19-24-15-17-27(33)18-16-24/h8-18,22-23,31H,6-7,19-21H2,1-5H3,(H,35,39)(H2,34,36,41).
What are the key properties of 2-[[2-[[(4-chlorophenyl)methylcarbamoylamino]-methylamino]acetyl]amino]-N-(1,1-diethoxypropan-2-yl)-N-(naphthalen-1-ylmethyl)propanamide?
2-[[2-[[(4-chlorophenyl)methylcarbamoylamino]-methylamino]acetyl]amino]-N-(1,1-diethoxypropan-2-yl)-N-(naphthalen-1-ylmethyl)propanamide has a molecular weight of 612.17 g/mol, XLogP of 4.46, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[(4-chlorophenyl)methylcarbamoylamino]-methylamino]acetyl]amino]-N-(1,1-diethoxypropan-2-yl)-N-(naphthalen-1-ylmethyl)propanamide is sourced from PubChem (CID 67088434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).