ethyl (3S)-3-[[(2S)-1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-cyanopropanoate

C24H32ClN5O5 — CID 44620944

IUPACethyl (3S)-3-[[(2S)-1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-cyanopropanoate
SMILESCCOC(=O)C[C@@H](C#N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1ccc(N)c(Cl)c1)C(C)(C)C
InChIInChI=1S/C24H32ClN5O5/c1-5-35-19(31)12-15(13-26)28-22(33)18-7-6-10-30(18)23(34)20(24(2,3)4)29-21(32)14-8-9-17(27)16(25)11-14/h8-9,11,15,18,20H,5-7,10,12,27H2,1-4H3,(H,28,33)(H,29,32)/t15-,18-,20+/m0/s1
InChIKeyWRDZQGGJNDRZDU-ZAAXVRCTSA-N
MW506.00 g/mol
LogP2.02
Rot. Bonds8

About ethyl (3S)-3-[[(2S)-1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-cyanopropanoate

ethyl (3S)-3-[[(2S)-1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-cyanopropanoate (PubChem CID 44620944) has the molecular formula C24H32ClN5O5 and a molecular weight of 506.00 g/mol. Its IUPAC name is ethyl (3S)-3-[[(2S)-1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-cyanopropanoate.

Molecular Properties

Compound Nameethyl (3S)-3-[[(2S)-1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-cyanopropanoate
PubChem CID44620944
Molecular FormulaC24H32ClN5O5
Molecular Weight506.00 g/mol
Exact Mass505.21
IUPAC Nameethyl (3S)-3-[[(2S)-1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-cyanopropanoate
SMILESCCOC(=O)C[C@@H](C#N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1ccc(N)c(Cl)c1)C(C)(C)C
InChIInChI=1S/C24H32ClN5O5/c1-5-35-19(31)12-15(13-26)28-22(33)18-7-6-10-30(18)23(34)20(24(2,3)4)29-21(32)14-8-9-17(27)16(25)11-14/h8-9,11,15,18,20H,5-7,10,12,27H2,1-4H3,(H,28,33)(H,29,32)/t15-,18-,20+/m0/s1
InChIKeyWRDZQGGJNDRZDU-ZAAXVRCTSA-N
XLogP2.02
TPSA154.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.00
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[[(2S)-1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-cyanopropanoate?
The IUPAC name of ethyl (3S)-3-[[(2S)-1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-cyanopropanoate (CID 44620944) is ethyl (3S)-3-[[(2S)-1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-cyanopropanoate.
What is the SMILES notation for ethyl (3S)-3-[[(2S)-1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-cyanopropanoate?
The canonical SMILES for ethyl (3S)-3-[[(2S)-1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-cyanopropanoate is CCOC(=O)C[C@@H](C#N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1ccc(N)c(Cl)c1)C(C)(C)C.
What is the InChIKey of ethyl (3S)-3-[[(2S)-1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-cyanopropanoate?
The InChIKey is WRDZQGGJNDRZDU-ZAAXVRCTSA-N. The full InChI is InChI=1S/C24H32ClN5O5/c1-5-35-19(31)12-15(13-26)28-22(33)18-7-6-10-30(18)23(34)20(24(2,3)4)29-21(32)14-8-9-17(27)16(25)11-14/h8-9,11,15,18,20H,5-7,10,12,27H2,1-4H3,(H,28,33)(H,29,32)/t15-,18-,20+/m0/s1.
What are the key properties of ethyl (3S)-3-[[(2S)-1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-cyanopropanoate?
ethyl (3S)-3-[[(2S)-1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-cyanopropanoate has a molecular weight of 506.00 g/mol, XLogP of 2.02, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-[[(2S)-1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-cyanopropanoate is sourced from PubChem (CID 44620944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).