(2S)-N-[(2S)-1-[[2-[2-adamantyl-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-3-benzylsulfanyl-1-oxopropan-2-yl]-2-amino-3-cyclohexylpropanamide

C40H55N5O4S — CID 57094009

IUPAC(2S)-N-[(2S)-1-[[2-[2-adamantyl-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-3-benzylsulfanyl-1-oxopropan-2-yl]-2-amino-3-cyclohexylpropanamide
SMILESNC(=O)[C@H](Cc1ccccc1)N(C(=O)CNC(=O)[C@@H](CSCc1ccccc1)NC(=O)[C@@H](N)CC1CCCCC1)C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C40H55N5O4S/c41-33(21-26-10-4-1-5-11-26)39(48)44-34(25-50-24-28-14-8-3-9-15-28)40(49)43-23-36(46)45(35(38(42)47)22-27-12-6-2-7-13-27)37-31-17-29-16-30(19-31)20-32(37)18-29/h2-3,6-9,12-15,26,29-35,37H,1,4-5,10-11,16-25,41H2,(H2,42,47)(H,43,49)(H,44,48)/t29?,30?,31?,32?,33-,34+,35-,37?/m0/s1
InChIKeyBGCKRRZLMWUKJH-MIJZXKKZSA-N
MW701.98 g/mol
LogP4.57
Rot. Bonds16

About (2S)-N-[(2S)-1-[[2-[2-adamantyl-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-3-benzylsulfanyl-1-oxopropan-2-yl]-2-amino-3-cyclohexylpropanamide

(2S)-N-[(2S)-1-[[2-[2-adamantyl-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-3-benzylsulfanyl-1-oxopropan-2-yl]-2-amino-3-cyclohexylpropanamide (PubChem CID 57094009) has the molecular formula C40H55N5O4S and a molecular weight of 701.98 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[[2-[2-adamantyl-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-3-benzylsulfanyl-1-oxopropan-2-yl]-2-amino-3-cyclohexylpropanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-[[2-[2-adamantyl-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-3-benzylsulfanyl-1-oxopropan-2-yl]-2-amino-3-cyclohexylpropanamide
PubChem CID57094009
Molecular FormulaC40H55N5O4S
Molecular Weight701.98 g/mol
Exact Mass701.40
IUPAC Name(2S)-N-[(2S)-1-[[2-[2-adamantyl-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-3-benzylsulfanyl-1-oxopropan-2-yl]-2-amino-3-cyclohexylpropanamide
SMILESNC(=O)[C@H](Cc1ccccc1)N(C(=O)CNC(=O)[C@@H](CSCc1ccccc1)NC(=O)[C@@H](N)CC1CCCCC1)C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C40H55N5O4S/c41-33(21-26-10-4-1-5-11-26)39(48)44-34(25-50-24-28-14-8-3-9-15-28)40(49)43-23-36(46)45(35(38(42)47)22-27-12-6-2-7-13-27)37-31-17-29-16-30(19-31)20-32(37)18-29/h2-3,6-9,12-15,26,29-35,37H,1,4-5,10-11,16-25,41H2,(H2,42,47)(H,43,49)(H,44,48)/t29?,30?,31?,32?,33-,34+,35-,37?/m0/s1
InChIKeyBGCKRRZLMWUKJH-MIJZXKKZSA-N
XLogP4.57
TPSA147.62 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500701.98
LogP ≤ 54.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S)-N-[(2S)-1-[[2-[2-adamantyl-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-3-benzylsulfanyl-1-oxopropan-2-yl]-2-amino-3-cyclohexylpropanamide with MolForge

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Related Compounds

(2R)-N-[2-[2-adamantyl-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylsulfanylbutanamide;hydrochloride
CID 70479305
(2S)-2-[[(2S)-2-amino-3-(3,5-dihydroxyphenyl)propanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]-3-cyclohexyl-N-methylpropanamide
CID 25033789
N-[(2S)-2-[2-adamantyl-[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]-2-amino-4-methylsulfinyl-N-phenylbutanamide
CID 54004647
(2S)-2-[[(2S)-2-amino-2-cyclohexylacetyl]amino]-3-phenylpropanamide
CID 11067759
6-amino-2-[[2-[[2-[(2-amino-3-cyclopentylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]hexanamide
CID 154941245
(2S)-2-[[2-[[2-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]acetyl]amino]acetyl]-(pyridine-2-carbonyl)amino]-3-cyclohexylpropanoic acid
CID 91238295
(2R)-2-amino-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-cyclopropylpropanamide
CID 155214747
benzyl (2S)-2-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]-4-methylsulfanylbutanoate
CID 54554752
(2R)-N-[2-[1-adamantyl-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-2-amino-4-methylsulfanylbutanamide;hydrochloride
CID 70479725
N-[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]-2-[(2-amino-2-oxoethyl)amino]-3-cyclohexylpropanamide
CID 71185882
2-[(2-cyclohexylacetyl)amino]-3-phenylpropanamide
CID 48735757
benzyl (2S)-2-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]-4-methylsulfanylbutanoate;hydrochloride
CID 70619405

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[[2-[2-adamantyl-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-3-benzylsulfanyl-1-oxopropan-2-yl]-2-amino-3-cyclohexylpropanamide?
The IUPAC name of (2S)-N-[(2S)-1-[[2-[2-adamantyl-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-3-benzylsulfanyl-1-oxopropan-2-yl]-2-amino-3-cyclohexylpropanamide (CID 57094009) is (2S)-N-[(2S)-1-[[2-[2-adamantyl-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-3-benzylsulfanyl-1-oxopropan-2-yl]-2-amino-3-cyclohexylpropanamide.
What is the SMILES notation for (2S)-N-[(2S)-1-[[2-[2-adamantyl-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-3-benzylsulfanyl-1-oxopropan-2-yl]-2-amino-3-cyclohexylpropanamide?
The canonical SMILES for (2S)-N-[(2S)-1-[[2-[2-adamantyl-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-3-benzylsulfanyl-1-oxopropan-2-yl]-2-amino-3-cyclohexylpropanamide is NC(=O)[C@H](Cc1ccccc1)N(C(=O)CNC(=O)[C@@H](CSCc1ccccc1)NC(=O)[C@@H](N)CC1CCCCC1)C1C2CC3CC(C2)CC1C3.
What is the InChIKey of (2S)-N-[(2S)-1-[[2-[2-adamantyl-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-3-benzylsulfanyl-1-oxopropan-2-yl]-2-amino-3-cyclohexylpropanamide?
The InChIKey is BGCKRRZLMWUKJH-MIJZXKKZSA-N. The full InChI is InChI=1S/C40H55N5O4S/c41-33(21-26-10-4-1-5-11-26)39(48)44-34(25-50-24-28-14-8-3-9-15-28)40(49)43-23-36(46)45(35(38(42)47)22-27-12-6-2-7-13-27)37-31-17-29-16-30(19-31)20-32(37)18-29/h2-3,6-9,12-15,26,29-35,37H,1,4-5,10-11,16-25,41H2,(H2,42,47)(H,43,49)(H,44,48)/t29?,30?,31?,32?,33-,34+,35-,37?/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-[[2-[2-adamantyl-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-3-benzylsulfanyl-1-oxopropan-2-yl]-2-amino-3-cyclohexylpropanamide?
(2S)-N-[(2S)-1-[[2-[2-adamantyl-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-3-benzylsulfanyl-1-oxopropan-2-yl]-2-amino-3-cyclohexylpropanamide has a molecular weight of 701.98 g/mol, XLogP of 4.57, 16 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-[[2-[2-adamantyl-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-3-benzylsulfanyl-1-oxopropan-2-yl]-2-amino-3-cyclohexylpropanamide is sourced from PubChem (CID 57094009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).