S-methyl (2S)-5-(carbamoylamino)-2-[[(2R)-3-(1H-indol-3-yl)-2-(propan-2-ylamino)propanoyl]amino]pentanethioate

C21H31N5O3S — CID 146533423

IUPACS-methyl (2S)-5-(carbamoylamino)-2-[[(2R)-3-(1H-indol-3-yl)-2-(propan-2-ylamino)propanoyl]amino]pentanethioate
SMILESCSC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(C)C
InChIInChI=1S/C21H31N5O3S/c1-13(2)25-18(11-14-12-24-16-8-5-4-7-15(14)16)19(27)26-17(20(28)30-3)9-6-10-23-21(22)29/h4-5,7-8,12-13,17-18,24-25H,6,9-11H2,1-3H3,(H,26,27)(H3,22,23,29)/t17-,18+/m0/s1
InChIKeyDDUPXGVFAUDVOH-ZWKOTPCHSA-N
MW433.58 g/mol
LogP1.90
Rot. Bonds11

About S-methyl (2S)-5-(carbamoylamino)-2-[[(2R)-3-(1H-indol-3-yl)-2-(propan-2-ylamino)propanoyl]amino]pentanethioate

S-methyl (2S)-5-(carbamoylamino)-2-[[(2R)-3-(1H-indol-3-yl)-2-(propan-2-ylamino)propanoyl]amino]pentanethioate (PubChem CID 146533423) has the molecular formula C21H31N5O3S and a molecular weight of 433.58 g/mol. Its IUPAC name is S-methyl (2S)-5-(carbamoylamino)-2-[[(2R)-3-(1H-indol-3-yl)-2-(propan-2-ylamino)propanoyl]amino]pentanethioate.

Molecular Properties

Compound NameS-methyl (2S)-5-(carbamoylamino)-2-[[(2R)-3-(1H-indol-3-yl)-2-(propan-2-ylamino)propanoyl]amino]pentanethioate
PubChem CID146533423
Molecular FormulaC21H31N5O3S
Molecular Weight433.58 g/mol
Exact Mass433.21
IUPAC NameS-methyl (2S)-5-(carbamoylamino)-2-[[(2R)-3-(1H-indol-3-yl)-2-(propan-2-ylamino)propanoyl]amino]pentanethioate
SMILESCSC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(C)C
InChIInChI=1S/C21H31N5O3S/c1-13(2)25-18(11-14-12-24-16-8-5-4-7-15(14)16)19(27)26-17(20(28)30-3)9-6-10-23-21(22)29/h4-5,7-8,12-13,17-18,24-25H,6,9-11H2,1-3H3,(H,26,27)(H3,22,23,29)/t17-,18+/m0/s1
InChIKeyDDUPXGVFAUDVOH-ZWKOTPCHSA-N
XLogP1.90
TPSA129.11 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.58
LogP ≤ 51.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze S-methyl (2S)-5-(carbamoylamino)-2-[[(2R)-3-(1H-indol-3-yl)-2-(propan-2-ylamino)propanoyl]amino]pentanethioate 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)-5-(carbamoylamino)-2-[[(2S)-3-(1H-indol-3-yl)-2-(propan-2-ylamino)propanoyl]amino]pentanethioic S-acid
CID 167040160
(2R)-2-[3-(carbamoylamino)propyl]-N-[(2S)-1-(1H-indol-3-yl)-4-methyl-3-oxopentan-2-yl]-4-methylpentanamide
CID 160832048
(2S)-1-(3H-inden-1-yl)-4-methyl-2-(propan-2-ylamino)pentan-3-one;(2S)-1-(1H-indol-3-yl)-4-methyl-2-(propan-2-ylamino)pentan-3-one;methane;bis([(4S)-6-methyl-5-oxo-4-(propan-2-ylamino)heptyl]urea)
CID 159642769
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanamide
CID 170261620
methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoate
CID 10483341
2-amino-N-(4-hydroxypentyl)-3-(1H-indol-3-yl)propanamide
CID 106134655
(2S)-2-amino-N-(4-hydroxypentyl)-3-(1H-indol-3-yl)propanamide
CID 106134610
methyl (2S)-2-[[(2S)-2-amino-5-[(N'-methylcarbamimidoyl)amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 58658477
(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-aminopropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoic acid
CID 21106032
2,4-dimethyl-2-(propan-2-ylamino)pentan-3-one;bis((2S)-1-(1H-indol-3-yl)-4-methyl-2-(propan-2-ylamino)pentan-3-one);methane;bis([(4S)-6-methyl-5-oxo-4-(propan-2-ylamino)heptyl]urea);3-methyl-1-(propan-2-ylamino)butan-2-one
CID 164975109
(2S)-N-[1-(1H-indol-3-yl)-4,4-dimethyl-3-oxopentan-2-yl]-2-(propan-2-ylamino)pentanediamide;tungsten
CID 158293391
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-carbamimidamidopentanoic acid
CID 175959925

Frequently Asked Questions

What is the IUPAC name of S-methyl (2S)-5-(carbamoylamino)-2-[[(2R)-3-(1H-indol-3-yl)-2-(propan-2-ylamino)propanoyl]amino]pentanethioate?
The IUPAC name of S-methyl (2S)-5-(carbamoylamino)-2-[[(2R)-3-(1H-indol-3-yl)-2-(propan-2-ylamino)propanoyl]amino]pentanethioate (CID 146533423) is S-methyl (2S)-5-(carbamoylamino)-2-[[(2R)-3-(1H-indol-3-yl)-2-(propan-2-ylamino)propanoyl]amino]pentanethioate.
What is the SMILES notation for S-methyl (2S)-5-(carbamoylamino)-2-[[(2R)-3-(1H-indol-3-yl)-2-(propan-2-ylamino)propanoyl]amino]pentanethioate?
The canonical SMILES for S-methyl (2S)-5-(carbamoylamino)-2-[[(2R)-3-(1H-indol-3-yl)-2-(propan-2-ylamino)propanoyl]amino]pentanethioate is CSC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(C)C.
What is the InChIKey of S-methyl (2S)-5-(carbamoylamino)-2-[[(2R)-3-(1H-indol-3-yl)-2-(propan-2-ylamino)propanoyl]amino]pentanethioate?
The InChIKey is DDUPXGVFAUDVOH-ZWKOTPCHSA-N. The full InChI is InChI=1S/C21H31N5O3S/c1-13(2)25-18(11-14-12-24-16-8-5-4-7-15(14)16)19(27)26-17(20(28)30-3)9-6-10-23-21(22)29/h4-5,7-8,12-13,17-18,24-25H,6,9-11H2,1-3H3,(H,26,27)(H3,22,23,29)/t17-,18+/m0/s1.
What are the key properties of S-methyl (2S)-5-(carbamoylamino)-2-[[(2R)-3-(1H-indol-3-yl)-2-(propan-2-ylamino)propanoyl]amino]pentanethioate?
S-methyl (2S)-5-(carbamoylamino)-2-[[(2R)-3-(1H-indol-3-yl)-2-(propan-2-ylamino)propanoyl]amino]pentanethioate has a molecular weight of 433.58 g/mol, XLogP of 1.90, 11 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl (2S)-5-(carbamoylamino)-2-[[(2R)-3-(1H-indol-3-yl)-2-(propan-2-ylamino)propanoyl]amino]pentanethioate is sourced from PubChem (CID 146533423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).