N-[(2R)-1-[[2-[[(2S)-1-[[(2S)-1-(1-adamantylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-2,2-dimethylpropanamide

C47H58N6O5 — CID 175419030

IUPACN-[(2R)-1-[[2-[[(2S)-1-[[(2S)-1-(1-adamantylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-2,2-dimethylpropanamide
SMILESCC[C@H](NC(=O)CNC(=O)[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)C(C)(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C47H58N6O5/c1-5-37(50-41(54)28-49-42(55)39(52-45(58)46(2,3)4)22-29-15-17-34(18-16-29)33-11-7-6-8-12-33)43(56)51-40(23-35-27-48-38-14-10-9-13-36(35)38)44(57)53-47-24-30-19-31(25-47)21-32(20-30)26-47/h6-18,27,30-32,37,39-40,48H,5,19-26,28H2,1-4H3,(H,49,55)(H,50,54)(H,51,56)(H,52,58)(H,53,57)/t30?,31?,32?,37-,39+,40-,47?/m0/s1
InChIKeyKZCMZABELDZLSX-GWFGCFEZSA-N
MW787.02 g/mol
LogP5.73
Rot. Bonds15

About N-[(2R)-1-[[2-[[(2S)-1-[[(2S)-1-(1-adamantylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-2,2-dimethylpropanamide

N-[(2R)-1-[[2-[[(2S)-1-[[(2S)-1-(1-adamantylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-2,2-dimethylpropanamide (PubChem CID 175419030) has the molecular formula C47H58N6O5 and a molecular weight of 787.02 g/mol. Its IUPAC name is N-[(2R)-1-[[2-[[(2S)-1-[[(2S)-1-(1-adamantylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[(2R)-1-[[2-[[(2S)-1-[[(2S)-1-(1-adamantylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-2,2-dimethylpropanamide
PubChem CID175419030
Molecular FormulaC47H58N6O5
Molecular Weight787.02 g/mol
Exact Mass786.45
IUPAC NameN-[(2R)-1-[[2-[[(2S)-1-[[(2S)-1-(1-adamantylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-2,2-dimethylpropanamide
SMILESCC[C@H](NC(=O)CNC(=O)[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)C(C)(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C47H58N6O5/c1-5-37(50-41(54)28-49-42(55)39(52-45(58)46(2,3)4)22-29-15-17-34(18-16-29)33-11-7-6-8-12-33)43(56)51-40(23-35-27-48-38-14-10-9-13-36(35)38)44(57)53-47-24-30-19-31(25-47)21-32(20-30)26-47/h6-18,27,30-32,37,39-40,48H,5,19-26,28H2,1-4H3,(H,49,55)(H,50,54)(H,51,56)(H,52,58)(H,53,57)/t30?,31?,32?,37-,39+,40-,47?/m0/s1
InChIKeyKZCMZABELDZLSX-GWFGCFEZSA-N
XLogP5.73
TPSA161.29 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500787.02
LogP ≤ 55.73
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Analyze N-[(2R)-1-[[2-[[(2S)-1-[[(2S)-1-(1-adamantylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-2,2-dimethylpropanamide with MolForge

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Related Compounds

2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-phenylpropanoic acid
CID 18298349
3-[4-(4,5-dihydro-1,3-thiazol-2-yl)phenyl]-N-[2-oxo-2-[[4,4,4-trifluoro-1-(1H-indol-3-yl)-3-oxobutan-2-yl]amino]ethyl]-2-(propanoylamino)propanamide
CID 10167627
2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18235734
2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetic acid
CID 71443936
2-[[(2S)-2-[[(2S)-2-(hexadecanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetic acid
CID 122376498
methyl 2-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]-3-(1H-indol-3-yl)propanoate
CID 78794132
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 18298463
2-amino-N-[(2R)-3-(1H-indol-3-yl)-1-[[(1R)-2-(1H-indol-3-yl)-1-[(2-phenylacetyl)amino]ethyl]amino]-1-oxopropan-2-yl]-2-methylpropanamide
CID 11103730
2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 18239593
(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[4-(1-adamantylamino)butanoylamino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-amino-N-[(2S)-1-[[(2R)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxobutan-2-yl]hexanamide
CID 11309363
3-amino-4-[[2-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid
CID 18249574
(2S)-2-[[(2S)-2-(4-aminobutanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 175905278

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[[2-[[(2S)-1-[[(2S)-1-(1-adamantylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-2,2-dimethylpropanamide?
The IUPAC name of N-[(2R)-1-[[2-[[(2S)-1-[[(2S)-1-(1-adamantylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-2,2-dimethylpropanamide (CID 175419030) is N-[(2R)-1-[[2-[[(2S)-1-[[(2S)-1-(1-adamantylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[(2R)-1-[[2-[[(2S)-1-[[(2S)-1-(1-adamantylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[(2R)-1-[[2-[[(2S)-1-[[(2S)-1-(1-adamantylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-2,2-dimethylpropanamide is CC[C@H](NC(=O)CNC(=O)[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)C(C)(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[(2R)-1-[[2-[[(2S)-1-[[(2S)-1-(1-adamantylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-2,2-dimethylpropanamide?
The InChIKey is KZCMZABELDZLSX-GWFGCFEZSA-N. The full InChI is InChI=1S/C47H58N6O5/c1-5-37(50-41(54)28-49-42(55)39(52-45(58)46(2,3)4)22-29-15-17-34(18-16-29)33-11-7-6-8-12-33)43(56)51-40(23-35-27-48-38-14-10-9-13-36(35)38)44(57)53-47-24-30-19-31(25-47)21-32(20-30)26-47/h6-18,27,30-32,37,39-40,48H,5,19-26,28H2,1-4H3,(H,49,55)(H,50,54)(H,51,56)(H,52,58)(H,53,57)/t30?,31?,32?,37-,39+,40-,47?/m0/s1.
What are the key properties of N-[(2R)-1-[[2-[[(2S)-1-[[(2S)-1-(1-adamantylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-2,2-dimethylpropanamide?
N-[(2R)-1-[[2-[[(2S)-1-[[(2S)-1-(1-adamantylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-2,2-dimethylpropanamide has a molecular weight of 787.02 g/mol, XLogP of 5.73, 15 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[[2-[[(2S)-1-[[(2S)-1-(1-adamantylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-2,2-dimethylpropanamide is sourced from PubChem (CID 175419030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).