(2R)-N-[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]-4-methyl-2-(propanoylamino)pentanamide

C27H50N6O5 — CID 168915468

IUPAC(2R)-N-[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]-4-methyl-2-(propanoylamino)pentanamide
SMILESCCC(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CCN)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H](C(N)=O)C(C)C
InChIInChI=1S/C27H50N6O5/c1-6-22(34)30-20(14-16(2)3)26(37)31-19(12-13-28)25(36)32-21(15-18-10-8-7-9-11-18)27(38)33-23(17(4)5)24(29)35/h16-21,23H,6-15,28H2,1-5H3,(H2,29,35)(H,30,34)(H,31,37)(H,32,36)(H,33,38)/t19-,20+,21-,23-/m0/s1
InChIKeyBNBYMEQTLAIEHI-KGSLCBSSSA-N
MW538.73 g/mol
LogP0.84
Rot. Bonds16

About (2R)-N-[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]-4-methyl-2-(propanoylamino)pentanamide

(2R)-N-[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]-4-methyl-2-(propanoylamino)pentanamide (PubChem CID 168915468) has the molecular formula C27H50N6O5 and a molecular weight of 538.73 g/mol. Its IUPAC name is (2R)-N-[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]-4-methyl-2-(propanoylamino)pentanamide.

Molecular Properties

Compound Name(2R)-N-[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]-4-methyl-2-(propanoylamino)pentanamide
PubChem CID168915468
Molecular FormulaC27H50N6O5
Molecular Weight538.73 g/mol
Exact Mass538.38
IUPAC Name(2R)-N-[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]-4-methyl-2-(propanoylamino)pentanamide
SMILESCCC(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CCN)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H](C(N)=O)C(C)C
InChIInChI=1S/C27H50N6O5/c1-6-22(34)30-20(14-16(2)3)26(37)31-19(12-13-28)25(36)32-21(15-18-10-8-7-9-11-18)27(38)33-23(17(4)5)24(29)35/h16-21,23H,6-15,28H2,1-5H3,(H2,29,35)(H,30,34)(H,31,37)(H,32,36)(H,33,38)/t19-,20+,21-,23-/m0/s1
InChIKeyBNBYMEQTLAIEHI-KGSLCBSSSA-N
XLogP0.84
TPSA185.51 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.73
LogP ≤ 50.84
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze (2R)-N-[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]-4-methyl-2-(propanoylamino)pentanamide with MolForge

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Launch Full Analysis

Related Compounds

(2R)-2-amino-N-[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-4-methylpentanamide
CID 10461912
4-amino-2-[(2-aminoacetyl)amino]-N-(1-amino-3-cyclohexyl-1-oxopropan-2-yl)butanamide
CID 170598169
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 512533
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-cyclohexylpropanoyl]amino]-6-aminohexanamide
CID 175961701
(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2,4-diaminobutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanoyl]amino]-3-methylbutanoic acid
CID 175763026
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-1-[[(1S)-1-carboxybutyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 512534
(4R)-4-[[(2S)-3-carboxy-2-(3-carboxypropanoylamino)propanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(2S)-3-cyclohexyl-1-[(1-oxalocyclopropyl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 101346669
(4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(1R)-1-carboxy-2-methylsulfanylethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 3010054
(2S)-2-[[(2R)-2-[[(2S)-2-[[2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-cyclohexylpropanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanamide
CID 167115784
3-[[2-[[(3R)-2-[(2-acetamido-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]-3-cyclohexylpropanoyl]amino]-2-oxo-3-prop-2-enylhex-5-enamide
CID 70147512
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 512535
(4S)-5-[[(2R)-4-carboxy-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-3-cyclohexyl-1-oxo-1-[[1-(2,2,3,3,3-pentafluoropropanoyl)cyclopropyl]amino]propan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-(3-carboxypropanoylamino)-5-oxopentanoic acid
CID 507063

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]-4-methyl-2-(propanoylamino)pentanamide?
The IUPAC name of (2R)-N-[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]-4-methyl-2-(propanoylamino)pentanamide (CID 168915468) is (2R)-N-[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]-4-methyl-2-(propanoylamino)pentanamide.
What is the SMILES notation for (2R)-N-[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]-4-methyl-2-(propanoylamino)pentanamide?
The canonical SMILES for (2R)-N-[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]-4-methyl-2-(propanoylamino)pentanamide is CCC(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CCN)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H](C(N)=O)C(C)C.
What is the InChIKey of (2R)-N-[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]-4-methyl-2-(propanoylamino)pentanamide?
The InChIKey is BNBYMEQTLAIEHI-KGSLCBSSSA-N. The full InChI is InChI=1S/C27H50N6O5/c1-6-22(34)30-20(14-16(2)3)26(37)31-19(12-13-28)25(36)32-21(15-18-10-8-7-9-11-18)27(38)33-23(17(4)5)24(29)35/h16-21,23H,6-15,28H2,1-5H3,(H2,29,35)(H,30,34)(H,31,37)(H,32,36)(H,33,38)/t19-,20+,21-,23-/m0/s1.
What are the key properties of (2R)-N-[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]-4-methyl-2-(propanoylamino)pentanamide?
(2R)-N-[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]-4-methyl-2-(propanoylamino)pentanamide has a molecular weight of 538.73 g/mol, XLogP of 0.84, 16 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]-4-methyl-2-(propanoylamino)pentanamide is sourced from PubChem (CID 168915468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).