(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]-N-[(2S,5R)-8-(carbamoylamino)-1-(3H-inden-1-yl)-5-[(4-methylphenyl)methylcarbamoyl]-3-oxooctan-2-yl]piperidine-2-carboxamide

C42H52N6O5 — CID 157469528

IUPAC(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]-N-[(2S,5R)-8-(carbamoylamino)-1-(3H-inden-1-yl)-5-[(4-methylphenyl)methylcarbamoyl]-3-oxooctan-2-yl]piperidine-2-carboxamide
SMILESCc1ccc(CNC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@H](CC2=CCc3ccccc32)NC(=O)[C@@H]2CCCCN2C(=O)[C@@H](N)Cc2ccccc2)cc1
InChIInChI=1S/C42H52N6O5/c1-28-16-18-30(19-17-28)27-46-39(50)33(13-9-22-45-42(44)53)26-38(49)36(25-32-21-20-31-12-5-6-14-34(31)32)47-40(51)37-15-7-8-23-48(37)41(52)35(43)24-29-10-3-2-4-11-29/h2-6,10-12,14,16-19,21,33,35-37H,7-9,13,15,20,22-27,43H2,1H3,(H,46,50)(H,47,51)(H3,44,45,53)/t33-,35+,36+,37+/m1/s1
InChIKeyBUWCVYAVQGWDKX-ZSFNTTHQSA-N
MW720.92 g/mol
LogP4.10
Rot. Bonds17

About (2S)-1-[(2S)-2-amino-3-phenylpropanoyl]-N-[(2S,5R)-8-(carbamoylamino)-1-(3H-inden-1-yl)-5-[(4-methylphenyl)methylcarbamoyl]-3-oxooctan-2-yl]piperidine-2-carboxamide

(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]-N-[(2S,5R)-8-(carbamoylamino)-1-(3H-inden-1-yl)-5-[(4-methylphenyl)methylcarbamoyl]-3-oxooctan-2-yl]piperidine-2-carboxamide (PubChem CID 157469528) has the molecular formula C42H52N6O5 and a molecular weight of 720.92 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-amino-3-phenylpropanoyl]-N-[(2S,5R)-8-(carbamoylamino)-1-(3H-inden-1-yl)-5-[(4-methylphenyl)methylcarbamoyl]-3-oxooctan-2-yl]piperidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]-N-[(2S,5R)-8-(carbamoylamino)-1-(3H-inden-1-yl)-5-[(4-methylphenyl)methylcarbamoyl]-3-oxooctan-2-yl]piperidine-2-carboxamide
PubChem CID157469528
Molecular FormulaC42H52N6O5
Molecular Weight720.92 g/mol
Exact Mass720.40
IUPAC Name(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]-N-[(2S,5R)-8-(carbamoylamino)-1-(3H-inden-1-yl)-5-[(4-methylphenyl)methylcarbamoyl]-3-oxooctan-2-yl]piperidine-2-carboxamide
SMILESCc1ccc(CNC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@H](CC2=CCc3ccccc32)NC(=O)[C@@H]2CCCCN2C(=O)[C@@H](N)Cc2ccccc2)cc1
InChIInChI=1S/C42H52N6O5/c1-28-16-18-30(19-17-28)27-46-39(50)33(13-9-22-45-42(44)53)26-38(49)36(25-32-21-20-31-12-5-6-14-34(31)32)47-40(51)37-15-7-8-23-48(37)41(52)35(43)24-29-10-3-2-4-11-29/h2-6,10-12,14,16-19,21,33,35-37H,7-9,13,15,20,22-27,43H2,1H3,(H,46,50)(H,47,51)(H3,44,45,53)/t33-,35+,36+,37+/m1/s1
InChIKeyBUWCVYAVQGWDKX-ZSFNTTHQSA-N
XLogP4.10
TPSA176.72 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500720.92
LogP ≤ 54.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-1-[(2S)-2-amino-3-phenylpropanoyl]-N-[(2S,5R)-8-(carbamoylamino)-1-(3H-inden-1-yl)-5-[(4-methylphenyl)methylcarbamoyl]-3-oxooctan-2-yl]piperidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-N-[1-[[5-(carbamoylamino)-1-[(4-methylphenyl)methylamino]-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[2-(ethenylsulfonylamino)-3-phenylpropanoyl]piperidine-2-carboxamide
CID 166680511
(2R,5S)-2-[3-(carbamoylamino)propyl]-6-(1H-indol-3-yl)-5-[[(2S)-1-[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoyl]piperidine-2-carbonyl]amino]-4-oxohexanoic acid
CID 161492614
(2S)-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(3H-inden-1-yl)-1-oxopropan-2-yl]-1-[(2S)-2-amino-3-[4-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoyl]pyrrolidine-2-carboxamide
CID 138964291
3-[[1-[1-[2-amino-3-(4-methylphenyl)propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-phenylbutanoic acid
CID 123707769
4-amino-2-[[1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 18223312
4-[[1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]-5-[[4-carboxy-1-(1-carboxyethylamino)-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 18616075
1-[(2S)-2-amino-3-phenylpropanoyl]-N-methylpiperidine-2-carboxamide
CID 61163933
methyl (4S)-4-amino-5-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-5-oxopentanoate
CID 146018354
(2S)-N-[1-[[5-(carbamoylamino)-1-[(4-methylphenyl)methylamino]-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[2-[(2-chloroacetyl)amino]-4-methylsulfonylbutanoyl]piperidine-2-carboxamide
CID 166680593
1-(2-amino-3-phenylpropanoyl)-N-[1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]piperidine-4-carboxamide
CID 3816360
(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
CID 16736704
(2S)-2-[[(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
CID 71548717

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-amino-3-phenylpropanoyl]-N-[(2S,5R)-8-(carbamoylamino)-1-(3H-inden-1-yl)-5-[(4-methylphenyl)methylcarbamoyl]-3-oxooctan-2-yl]piperidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-2-amino-3-phenylpropanoyl]-N-[(2S,5R)-8-(carbamoylamino)-1-(3H-inden-1-yl)-5-[(4-methylphenyl)methylcarbamoyl]-3-oxooctan-2-yl]piperidine-2-carboxamide (CID 157469528) is (2S)-1-[(2S)-2-amino-3-phenylpropanoyl]-N-[(2S,5R)-8-(carbamoylamino)-1-(3H-inden-1-yl)-5-[(4-methylphenyl)methylcarbamoyl]-3-oxooctan-2-yl]piperidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-2-amino-3-phenylpropanoyl]-N-[(2S,5R)-8-(carbamoylamino)-1-(3H-inden-1-yl)-5-[(4-methylphenyl)methylcarbamoyl]-3-oxooctan-2-yl]piperidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-2-amino-3-phenylpropanoyl]-N-[(2S,5R)-8-(carbamoylamino)-1-(3H-inden-1-yl)-5-[(4-methylphenyl)methylcarbamoyl]-3-oxooctan-2-yl]piperidine-2-carboxamide is Cc1ccc(CNC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@H](CC2=CCc3ccccc32)NC(=O)[C@@H]2CCCCN2C(=O)[C@@H](N)Cc2ccccc2)cc1.
What is the InChIKey of (2S)-1-[(2S)-2-amino-3-phenylpropanoyl]-N-[(2S,5R)-8-(carbamoylamino)-1-(3H-inden-1-yl)-5-[(4-methylphenyl)methylcarbamoyl]-3-oxooctan-2-yl]piperidine-2-carboxamide?
The InChIKey is BUWCVYAVQGWDKX-ZSFNTTHQSA-N. The full InChI is InChI=1S/C42H52N6O5/c1-28-16-18-30(19-17-28)27-46-39(50)33(13-9-22-45-42(44)53)26-38(49)36(25-32-21-20-31-12-5-6-14-34(31)32)47-40(51)37-15-7-8-23-48(37)41(52)35(43)24-29-10-3-2-4-11-29/h2-6,10-12,14,16-19,21,33,35-37H,7-9,13,15,20,22-27,43H2,1H3,(H,46,50)(H,47,51)(H3,44,45,53)/t33-,35+,36+,37+/m1/s1.
What are the key properties of (2S)-1-[(2S)-2-amino-3-phenylpropanoyl]-N-[(2S,5R)-8-(carbamoylamino)-1-(3H-inden-1-yl)-5-[(4-methylphenyl)methylcarbamoyl]-3-oxooctan-2-yl]piperidine-2-carboxamide?
(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]-N-[(2S,5R)-8-(carbamoylamino)-1-(3H-inden-1-yl)-5-[(4-methylphenyl)methylcarbamoyl]-3-oxooctan-2-yl]piperidine-2-carboxamide has a molecular weight of 720.92 g/mol, XLogP of 4.10, 17 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-amino-3-phenylpropanoyl]-N-[(2S,5R)-8-(carbamoylamino)-1-(3H-inden-1-yl)-5-[(4-methylphenyl)methylcarbamoyl]-3-oxooctan-2-yl]piperidine-2-carboxamide is sourced from PubChem (CID 157469528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).