benzyl N-[6-amino-5-[(1-amino-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)oxycarbonylamino]-6-oxohexyl]carbamate

C26H40N4O5 — CID 170605965

IUPACbenzyl N-[6-amino-5-[(1-amino-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)oxycarbonylamino]-6-oxohexyl]carbamate
SMILESCC1CC2CC(N)(C1)CC(C)(OC(=O)NC(CCCCNC(=O)OCc1ccccc1)C(N)=O)C2
InChIInChI=1S/C26H40N4O5/c1-18-12-20-14-25(2,17-26(28,13-18)15-20)35-24(33)30-21(22(27)31)10-6-7-11-29-23(32)34-16-19-8-4-3-5-9-19/h3-5,8-9,18,20-21H,6-7,10-17,28H2,1-2H3,(H2,27,31)(H,29,32)(H,30,33)
InChIKeyUSXNHCQZFITMPI-UHFFFAOYSA-N
MW488.63 g/mol
LogP3.35
Rot. Bonds10

About benzyl N-[6-amino-5-[(1-amino-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)oxycarbonylamino]-6-oxohexyl]carbamate

benzyl N-[6-amino-5-[(1-amino-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)oxycarbonylamino]-6-oxohexyl]carbamate (PubChem CID 170605965) has the molecular formula C26H40N4O5 and a molecular weight of 488.63 g/mol. Its IUPAC name is benzyl N-[6-amino-5-[(1-amino-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)oxycarbonylamino]-6-oxohexyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[6-amino-5-[(1-amino-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)oxycarbonylamino]-6-oxohexyl]carbamate
PubChem CID170605965
Molecular FormulaC26H40N4O5
Molecular Weight488.63 g/mol
Exact Mass488.30
IUPAC Namebenzyl N-[6-amino-5-[(1-amino-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)oxycarbonylamino]-6-oxohexyl]carbamate
SMILESCC1CC2CC(N)(C1)CC(C)(OC(=O)NC(CCCCNC(=O)OCc1ccccc1)C(N)=O)C2
InChIInChI=1S/C26H40N4O5/c1-18-12-20-14-25(2,17-26(28,13-18)15-20)35-24(33)30-21(22(27)31)10-6-7-11-29-23(32)34-16-19-8-4-3-5-9-19/h3-5,8-9,18,20-21H,6-7,10-17,28H2,1-2H3,(H2,27,31)(H,29,32)(H,30,33)
InChIKeyUSXNHCQZFITMPI-UHFFFAOYSA-N
XLogP3.35
TPSA145.77 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.63
LogP ≤ 53.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze benzyl N-[6-amino-5-[(1-amino-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)oxycarbonylamino]-6-oxohexyl]carbamate with MolForge

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Related Compounds

[(2S)-1-[[(2S)-1-amino-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-3-(1-bicyclo[1.1.1]pentanyl)-1-oxopropan-2-yl]carbamic acid
CID 154941170
benzyl N-[(5S)-6-amino-5-[[(2S)-2-methyl-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate
CID 126709502
benzyl N-[(5S)-6-amino-5-[[(2S)-2-(chloroamino)-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate
CID 126712953
benzyl N-[[[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]methyl]carbamate
CID 10460790
benzyl N-[(5S)-6-amino-5-[[(2S)-2-amino-3-(oxan-4-yl)propanoyl]amino]-6-oxohexyl]carbamate
CID 150229824
benzyl N-[(2S)-1-hydrazinyl-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate
CID 92526851
2-[[(2R)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]-methylamino]acetic acid
CID 166903633
(2R)-2-methyl-6-(phenylmethoxycarbonylamino)hexanoic acid;propane
CID 158989140
methyl (2S)-2-[[(2S)-2-[[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 129176054
benzyl N-[1-[[1-(2-aminoethylamino)-6-[2,6-bis(phenylmethoxycarbonylamino)hexanoylamino]-1-oxohexan-2-yl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate
CID 141217073
benzyl N-[5-amino-6-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-6-oxohexyl]carbamate
CID 123583612
benzyl N-[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamate
CID 7020264

Frequently Asked Questions

What is the IUPAC name of benzyl N-[6-amino-5-[(1-amino-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)oxycarbonylamino]-6-oxohexyl]carbamate?
The IUPAC name of benzyl N-[6-amino-5-[(1-amino-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)oxycarbonylamino]-6-oxohexyl]carbamate (CID 170605965) is benzyl N-[6-amino-5-[(1-amino-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)oxycarbonylamino]-6-oxohexyl]carbamate.
What is the SMILES notation for benzyl N-[6-amino-5-[(1-amino-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)oxycarbonylamino]-6-oxohexyl]carbamate?
The canonical SMILES for benzyl N-[6-amino-5-[(1-amino-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)oxycarbonylamino]-6-oxohexyl]carbamate is CC1CC2CC(N)(C1)CC(C)(OC(=O)NC(CCCCNC(=O)OCc1ccccc1)C(N)=O)C2.
What is the InChIKey of benzyl N-[6-amino-5-[(1-amino-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)oxycarbonylamino]-6-oxohexyl]carbamate?
The InChIKey is USXNHCQZFITMPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N4O5/c1-18-12-20-14-25(2,17-26(28,13-18)15-20)35-24(33)30-21(22(27)31)10-6-7-11-29-23(32)34-16-19-8-4-3-5-9-19/h3-5,8-9,18,20-21H,6-7,10-17,28H2,1-2H3,(H2,27,31)(H,29,32)(H,30,33).
What are the key properties of benzyl N-[6-amino-5-[(1-amino-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)oxycarbonylamino]-6-oxohexyl]carbamate?
benzyl N-[6-amino-5-[(1-amino-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)oxycarbonylamino]-6-oxohexyl]carbamate has a molecular weight of 488.63 g/mol, XLogP of 3.35, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[6-amino-5-[(1-amino-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)oxycarbonylamino]-6-oxohexyl]carbamate is sourced from PubChem (CID 170605965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).