methyl (2S)-3-hydroxy-2-[[(2R,3R)-2-hydroxy-3-[[(2S)-1-(1H-indole-2-carbonyl)pyrrolidine-2-carbonyl]amino]-4-sulfanylbutanoyl]amino]propanoate

C22H28N4O7S — CID 139814206

IUPACmethyl (2S)-3-hydroxy-2-[[(2R,3R)-2-hydroxy-3-[[(2S)-1-(1H-indole-2-carbonyl)pyrrolidine-2-carbonyl]amino]-4-sulfanylbutanoyl]amino]propanoate
SMILESCOC(=O)[C@H](CO)NC(=O)[C@H](O)[C@H](CS)NC(=O)[C@@H]1CCCN1C(=O)c1cc2ccccc2[nH]1
InChIInChI=1S/C22H28N4O7S/c1-33-22(32)15(10-27)24-20(30)18(28)16(11-34)25-19(29)17-7-4-8-26(17)21(31)14-9-12-5-2-3-6-13(12)23-14/h2-3,5-6,9,15-18,23,27-28,34H,4,7-8,10-11H2,1H3,(H,24,30)(H,25,29)/t15-,16-,17-,18+/m0/s1
InChIKeyHFUUZSCJFXWJAX-XLAORIBOSA-N
MW492.55 g/mol
LogP-0.80
Rot. Bonds9

About methyl (2S)-3-hydroxy-2-[[(2R,3R)-2-hydroxy-3-[[(2S)-1-(1H-indole-2-carbonyl)pyrrolidine-2-carbonyl]amino]-4-sulfanylbutanoyl]amino]propanoate

methyl (2S)-3-hydroxy-2-[[(2R,3R)-2-hydroxy-3-[[(2S)-1-(1H-indole-2-carbonyl)pyrrolidine-2-carbonyl]amino]-4-sulfanylbutanoyl]amino]propanoate (PubChem CID 139814206) has the molecular formula C22H28N4O7S and a molecular weight of 492.55 g/mol. Its IUPAC name is methyl (2S)-3-hydroxy-2-[[(2R,3R)-2-hydroxy-3-[[(2S)-1-(1H-indole-2-carbonyl)pyrrolidine-2-carbonyl]amino]-4-sulfanylbutanoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-hydroxy-2-[[(2R,3R)-2-hydroxy-3-[[(2S)-1-(1H-indole-2-carbonyl)pyrrolidine-2-carbonyl]amino]-4-sulfanylbutanoyl]amino]propanoate
PubChem CID139814206
Molecular FormulaC22H28N4O7S
Molecular Weight492.55 g/mol
Exact Mass492.17
IUPAC Namemethyl (2S)-3-hydroxy-2-[[(2R,3R)-2-hydroxy-3-[[(2S)-1-(1H-indole-2-carbonyl)pyrrolidine-2-carbonyl]amino]-4-sulfanylbutanoyl]amino]propanoate
SMILESCOC(=O)[C@H](CO)NC(=O)[C@H](O)[C@H](CS)NC(=O)[C@@H]1CCCN1C(=O)c1cc2ccccc2[nH]1
InChIInChI=1S/C22H28N4O7S/c1-33-22(32)15(10-27)24-20(30)18(28)16(11-34)25-19(29)17-7-4-8-26(17)21(31)14-9-12-5-2-3-6-13(12)23-14/h2-3,5-6,9,15-18,23,27-28,34H,4,7-8,10-11H2,1H3,(H,24,30)(H,25,29)/t15-,16-,17-,18+/m0/s1
InChIKeyHFUUZSCJFXWJAX-XLAORIBOSA-N
XLogP-0.80
TPSA161.06 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.55
LogP ≤ 5-0.80
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze methyl (2S)-3-hydroxy-2-[[(2R,3R)-2-hydroxy-3-[[(2S)-1-(1H-indole-2-carbonyl)pyrrolidine-2-carbonyl]amino]-4-sulfanylbutanoyl]amino]propanoate with MolForge

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Related Compounds

methyl (2S)-1-(1H-indole-2-carbonyl)piperidine-2-carboxylate
CID 93317948
(2S)-1-(1H-indole-2-carbonyl)-N-[(3S)-2-methyl-5-oxooxolan-3-yl]pyrrolidine-2-carboxamide
CID 58982544
(2S)-N,N-diethyl-1-(1H-indole-2-carbonyl)pyrrolidine-2-carboxamide
CID 95196207
1-(1H-indole-2-carbonyl)piperidine-2-carboxylic acid
CID 43187100
(2-bromopyrrolidin-1-yl)-(1H-indol-2-yl)methanone
CID 90014378
methyl 2-[[4-(1H-indole-2-carbonyl)piperazine-1-carbonyl]amino]-3-phenylpropanoate
CID 71710533
1-(6-methoxy-1H-indole-2-carbonyl)-N-methylpiperidine-2-carboxamide
CID 51078250
N-[(2S)-1-(cyclododecylamino)-3-hydroxy-1-oxopropan-2-yl]-1H-indole-2-carboxamide
CID 6722885
1H-indol-2-yl-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 56820473
methyl 4-(1H-indole-2-carbonyl)morpholine-3-carboxylate
CID 115670212
methyl 2-[[(3R)-1-(1H-indole-2-carbonyl)piperidine-3-carbonyl]amino]acetate
CID 42571173
(2S,4S)-N-[(2S)-4-(benzylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4-cyclopropyl-1-(1H-indole-2-carbonyl)pyrrolidine-2-carboxamide
CID 169081468

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-hydroxy-2-[[(2R,3R)-2-hydroxy-3-[[(2S)-1-(1H-indole-2-carbonyl)pyrrolidine-2-carbonyl]amino]-4-sulfanylbutanoyl]amino]propanoate?
The IUPAC name of methyl (2S)-3-hydroxy-2-[[(2R,3R)-2-hydroxy-3-[[(2S)-1-(1H-indole-2-carbonyl)pyrrolidine-2-carbonyl]amino]-4-sulfanylbutanoyl]amino]propanoate (CID 139814206) is methyl (2S)-3-hydroxy-2-[[(2R,3R)-2-hydroxy-3-[[(2S)-1-(1H-indole-2-carbonyl)pyrrolidine-2-carbonyl]amino]-4-sulfanylbutanoyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-3-hydroxy-2-[[(2R,3R)-2-hydroxy-3-[[(2S)-1-(1H-indole-2-carbonyl)pyrrolidine-2-carbonyl]amino]-4-sulfanylbutanoyl]amino]propanoate?
The canonical SMILES for methyl (2S)-3-hydroxy-2-[[(2R,3R)-2-hydroxy-3-[[(2S)-1-(1H-indole-2-carbonyl)pyrrolidine-2-carbonyl]amino]-4-sulfanylbutanoyl]amino]propanoate is COC(=O)[C@H](CO)NC(=O)[C@H](O)[C@H](CS)NC(=O)[C@@H]1CCCN1C(=O)c1cc2ccccc2[nH]1.
What is the InChIKey of methyl (2S)-3-hydroxy-2-[[(2R,3R)-2-hydroxy-3-[[(2S)-1-(1H-indole-2-carbonyl)pyrrolidine-2-carbonyl]amino]-4-sulfanylbutanoyl]amino]propanoate?
The InChIKey is HFUUZSCJFXWJAX-XLAORIBOSA-N. The full InChI is InChI=1S/C22H28N4O7S/c1-33-22(32)15(10-27)24-20(30)18(28)16(11-34)25-19(29)17-7-4-8-26(17)21(31)14-9-12-5-2-3-6-13(12)23-14/h2-3,5-6,9,15-18,23,27-28,34H,4,7-8,10-11H2,1H3,(H,24,30)(H,25,29)/t15-,16-,17-,18+/m0/s1.
What are the key properties of methyl (2S)-3-hydroxy-2-[[(2R,3R)-2-hydroxy-3-[[(2S)-1-(1H-indole-2-carbonyl)pyrrolidine-2-carbonyl]amino]-4-sulfanylbutanoyl]amino]propanoate?
methyl (2S)-3-hydroxy-2-[[(2R,3R)-2-hydroxy-3-[[(2S)-1-(1H-indole-2-carbonyl)pyrrolidine-2-carbonyl]amino]-4-sulfanylbutanoyl]amino]propanoate has a molecular weight of 492.55 g/mol, XLogP of -0.80, 9 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-hydroxy-2-[[(2R,3R)-2-hydroxy-3-[[(2S)-1-(1H-indole-2-carbonyl)pyrrolidine-2-carbonyl]amino]-4-sulfanylbutanoyl]amino]propanoate is sourced from PubChem (CID 139814206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).