2-adamantyl (4S)-4-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-oxo-5-[(2-oxo-2-phenylmethoxyethyl)amino]pentanoate

C30H43N3O6 — CID 10506654

IUPAC2-adamantyl (4S)-4-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-oxo-5-[(2-oxo-2-phenylmethoxyethyl)amino]pentanoate
SMILESCC[C@H](C)[C@H](N)C(=O)N[C@@H](CCC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NCC(=O)OCc1ccccc1
InChIInChI=1S/C30H43N3O6/c1-3-18(2)27(31)30(37)33-24(29(36)32-16-26(35)38-17-19-7-5-4-6-8-19)9-10-25(34)39-28-22-12-20-11-21(14-22)15-23(28)13-20/h4-8,18,20-24,27-28H,3,9-17,31H2,1-2H3,(H,32,36)(H,33,37)/t18-,20?,21?,22?,23?,24-,27-,28?/m0/s1
InChIKeyKBVZKNLUZLPLDH-TUOAZUEASA-N
MW541.69 g/mol
LogP2.85
Rot. Bonds13

About 2-adamantyl (4S)-4-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-oxo-5-[(2-oxo-2-phenylmethoxyethyl)amino]pentanoate

2-adamantyl (4S)-4-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-oxo-5-[(2-oxo-2-phenylmethoxyethyl)amino]pentanoate (PubChem CID 10506654) has the molecular formula C30H43N3O6 and a molecular weight of 541.69 g/mol. Its IUPAC name is 2-adamantyl (4S)-4-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-oxo-5-[(2-oxo-2-phenylmethoxyethyl)amino]pentanoate.

Molecular Properties

Compound Name2-adamantyl (4S)-4-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-oxo-5-[(2-oxo-2-phenylmethoxyethyl)amino]pentanoate
PubChem CID10506654
Molecular FormulaC30H43N3O6
Molecular Weight541.69 g/mol
Exact Mass541.32
IUPAC Name2-adamantyl (4S)-4-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-oxo-5-[(2-oxo-2-phenylmethoxyethyl)amino]pentanoate
SMILESCC[C@H](C)[C@H](N)C(=O)N[C@@H](CCC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NCC(=O)OCc1ccccc1
InChIInChI=1S/C30H43N3O6/c1-3-18(2)27(31)30(37)33-24(29(36)32-16-26(35)38-17-19-7-5-4-6-8-19)9-10-25(34)39-28-22-12-20-11-21(14-22)15-23(28)13-20/h4-8,18,20-24,27-28H,3,9-17,31H2,1-2H3,(H,32,36)(H,33,37)/t18-,20?,21?,22?,23?,24-,27-,28?/m0/s1
InChIKeyKBVZKNLUZLPLDH-TUOAZUEASA-N
XLogP2.85
TPSA136.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.69
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Launch Full Analysis

Related Compounds

benzyl (4S)-5-amino-4-[[(2R,3S)-2-amino-3-methylpentanoyl]amino]-5-oxopentanoate
CID 7215195
(2S,3S)-N-[(2R)-1-[[2-[[(2S)-1-(2-adamantylamino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-amino-3-methylpentanamide
CID 70480252
cyclohexyl (4S)-4-[[(2S)-5-cyclohexyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-5-oxo-5-[(2-oxo-2-phenylmethoxyethyl)amino]pentanoate
CID 10349654
ethyl (4S)-5-[(2-ethoxy-2-oxoethyl)amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate
CID 102461717
benzyl (2S)-6-(2-adamantyloxycarbonylamino)-2-[[(2S)-2-[[(2S)-6-(2-adamantyloxycarbonylamino)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-cyclohexyloxy-5-oxopentanoyl]amino]hexanoyl]amino]-5-amino-5-oxopentanoyl]amino]hexanoate
CID 10630115
benzyl (4R)-5-amino-4-(2-aminobutanoylamino)-5-oxopentanoate
CID 22814955
benzyl 2-[[(2S,3S)-2-(carbamoylamino)-3-methylpentanoyl]amino]acetate
CID 7613315
benzyl 2-[[(2S,3R)-2-(carbamoylamino)-3-methylpentanoyl]amino]acetate
CID 51648070
4-[(2-amino-3-methylpentanoyl)amino]-5-[(1-carboxy-2-phenylethyl)amino]-5-oxopentanoic acid
CID 18221710
dibenzyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]pentanedioate;hydrochloride
CID 67676281
benzyl (4R)-5-amino-4-[[(2S)-2-aminopropanoyl]amino]-5-oxopentanoate
CID 12873811
benzyl 2-[[(2S,3S)-2-benzamido-3-methylpentanoyl]amino]acetate
CID 7613309

Frequently Asked Questions

What is the IUPAC name of 2-adamantyl (4S)-4-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-oxo-5-[(2-oxo-2-phenylmethoxyethyl)amino]pentanoate?
The IUPAC name of 2-adamantyl (4S)-4-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-oxo-5-[(2-oxo-2-phenylmethoxyethyl)amino]pentanoate (CID 10506654) is 2-adamantyl (4S)-4-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-oxo-5-[(2-oxo-2-phenylmethoxyethyl)amino]pentanoate.
What is the SMILES notation for 2-adamantyl (4S)-4-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-oxo-5-[(2-oxo-2-phenylmethoxyethyl)amino]pentanoate?
The canonical SMILES for 2-adamantyl (4S)-4-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-oxo-5-[(2-oxo-2-phenylmethoxyethyl)amino]pentanoate is CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NCC(=O)OCc1ccccc1.
What is the InChIKey of 2-adamantyl (4S)-4-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-oxo-5-[(2-oxo-2-phenylmethoxyethyl)amino]pentanoate?
The InChIKey is KBVZKNLUZLPLDH-TUOAZUEASA-N. The full InChI is InChI=1S/C30H43N3O6/c1-3-18(2)27(31)30(37)33-24(29(36)32-16-26(35)38-17-19-7-5-4-6-8-19)9-10-25(34)39-28-22-12-20-11-21(14-22)15-23(28)13-20/h4-8,18,20-24,27-28H,3,9-17,31H2,1-2H3,(H,32,36)(H,33,37)/t18-,20?,21?,22?,23?,24-,27-,28?/m0/s1.
What are the key properties of 2-adamantyl (4S)-4-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-oxo-5-[(2-oxo-2-phenylmethoxyethyl)amino]pentanoate?
2-adamantyl (4S)-4-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-oxo-5-[(2-oxo-2-phenylmethoxyethyl)amino]pentanoate has a molecular weight of 541.69 g/mol, XLogP of 2.85, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-adamantyl (4S)-4-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-oxo-5-[(2-oxo-2-phenylmethoxyethyl)amino]pentanoate is sourced from PubChem (CID 10506654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).