(2S)-1-[(2S)-2-[[(2S)-4-methyl-2-[[(2R)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-[[(2S)-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-[[(2S)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]propanoyl]amino]propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]propanoyl]amino]pentanoyl]amino]-5-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid — IUPAC name, SMILES, InChIKey & properties

Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (2S)-1-[(2S)-2-[[(2S)-4-methyl-2-[[(2R)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-[[(2S)-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-[[(2S)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]propanoyl]amino]propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]propanoyl]amino]pentanoyl]amino]-5-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-2-[[(2S)-4-methyl-2-[[(2R)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-[[(2S)-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-[[(2S)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]propanoyl]amino]propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]propanoyl]amino]pentanoyl]amino]-5-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 175893968) has the molecular formula C112H140N16O20S and a molecular weight of 2062.51 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[(2S)-4-methyl-2-[[(2R)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-[[(2S)-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-[[(2S)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]propanoyl]amino]propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]propanoyl]amino]pentanoyl]amino]-5-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name	(2S)-1-[(2S)-2-[[(2S)-4-methyl-2-[[(2R)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-[[(2S)-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-[[(2S)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]propanoyl]amino]propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]propanoyl]amino]pentanoyl]amino]-5-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid
PubChem CID	175893968
Molecular Formula	C112H140N16O20S
Molecular Weight	2062.51 g/mol
Exact Mass	2061.02
IUPAC Name	(2S)-1-[(2S)-2-[[(2S)-4-methyl-2-[[(2R)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-[[(2S)-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-[[(2S)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]propanoyl]amino]propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]propanoyl]amino]pentanoyl]amino]-5-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid
SMILES	[H]/N=C(\NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1cn(C(=O)OC(C)(C)C)c2ccccc12)NC(=O)[C@H](Cc1ccc(OC(C)(C)C)cc1)NC(=O)[C@H](COC(C)(C)C)NC(=O)[C@H](Cc1cn(C(=O)OC(C)(C)C)c2ccccc12)NC(=O)[C@H](Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)O)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CC(C)(C)O2
InChI	InChI=1S/C112H140N16O20S/c1-66(2)55-83(96(131)117-82(102(137)126-54-34-46-91(126)103(138)139)43-33-53-114-104(113)124-149(142,143)94-68(4)67(3)93-80(69(94)5)60-111(18,19)146-93)118-98(133)85(57-71-61-127(105(140)147-109(12,13)14)89-44-31-29-41-78(71)89)120-97(132)84(56-70-47-49-77(50-48-70)145-108(9,10)11)119-101(136)88(64-144-107(6,7)8)123-99(134)86(58-72-62-128(106(141)148-110(15,16)17)90-45-32-30-42-79(72)90)121-100(135)87(122-95(130)81-51-52-92(129)116-81)59-76-63-125(65-115-76)112(73-35-23-20-24-36-73,74-37-25-21-26-38-74)75-39-27-22-28-40-75/h20-32,35-42,44-45,47-50,61-63,65-66,81-88,91H,33-34,43,46,51-60,64H2,1-19H3,(H,116,129)(H,117,131)(H,118,133)(H,119,136)(H,120,132)(H,121,135)(H,122,130)(H,123,134)(H,138,139)(H3,113,114,124)/t81-,82-,83-,84-,85+,86-,87-,88-,91-/m0/s1
InChIKey	ITISHXONFRRWIS-SOXFNSPYSA-N
XLogP	12.18
TPSA	480.43 Å²
H-Bond Donors	12
H-Bond Acceptors	24
Rotatable Bonds	39
Heavy Atoms	149
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2062.51
LogP ≤ 5	12.18
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze (2S)-1-[(2S)-2-[[(2S)-4-methyl-2-[[(2R)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-[[(2S)-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-[[(2S)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]propanoyl]amino]propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]propanoyl]amino]pentanoyl]amino]-5-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[[(2S)-4-methyl-2-[[(2R)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-[[(2S)-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-[[(2S)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]propanoyl]amino]propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]propanoyl]amino]pentanoyl]amino]-5-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S)-1-[(2S)-2-[[(2S)-4-methyl-2-[[(2R)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-[[(2S)-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-[[(2S)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]propanoyl]amino]propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]propanoyl]amino]pentanoyl]amino]-5-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid (CID 175893968) is (2S)-1-[(2S)-2-[[(2S)-4-methyl-2-[[(2R)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-[[(2S)-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-[[(2S)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]propanoyl]amino]propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]propanoyl]amino]pentanoyl]amino]-5-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S)-1-[(2S)-2-[[(2S)-4-methyl-2-[[(2R)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-[[(2S)-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-[[(2S)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]propanoyl]amino]propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]propanoyl]amino]pentanoyl]amino]-5-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S)-1-[(2S)-2-[[(2S)-4-methyl-2-[[(2R)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-[[(2S)-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-[[(2S)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]propanoyl]amino]propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]propanoyl]amino]pentanoyl]amino]-5-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid is [H]/N=C(\NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1cn(C(=O)OC(C)(C)C)c2ccccc12)NC(=O)[C@H](Cc1ccc(OC(C)(C)C)cc1)NC(=O)[C@H](COC(C)(C)C)NC(=O)[C@H](Cc1cn(C(=O)OC(C)(C)C)c2ccccc12)NC(=O)[C@H](Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)O)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CC(C)(C)O2.

What is the InChIKey of (2S)-1-[(2S)-2-[[(2S)-4-methyl-2-[[(2R)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-[[(2S)-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-[[(2S)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]propanoyl]amino]propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]propanoyl]amino]pentanoyl]amino]-5-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid?

The InChIKey is ITISHXONFRRWIS-SOXFNSPYSA-N. The full InChI is InChI=1S/C112H140N16O20S/c1-66(2)55-83(96(131)117-82(102(137)126-54-34-46-91(126)103(138)139)43-33-53-114-104(113)124-149(142,143)94-68(4)67(3)93-80(69(94)5)60-111(18,19)146-93)118-98(133)85(57-71-61-127(105(140)147-109(12,13)14)89-44-31-29-41-78(71)89)120-97(132)84(56-70-47-49-77(50-48-70)145-108(9,10)11)119-101(136)88(64-144-107(6,7)8)123-99(134)86(58-72-62-128(106(141)148-110(15,16)17)90-45-32-30-42-79(72)90)121-100(135)87(122-95(130)81-51-52-92(129)116-81)59-76-63-125(65-115-76)112(73-35-23-20-24-36-73,74-37-25-21-26-38-74)75-39-27-22-28-40-75/h20-32,35-42,44-45,47-50,61-63,65-66,81-88,91H,33-34,43,46,51-60,64H2,1-19H3,(H,116,129)(H,117,131)(H,118,133)(H,119,136)(H,120,132)(H,121,135)(H,122,130)(H,123,134)(H,138,139)(H3,113,114,124)/t81-,82-,83-,84-,85+,86-,87-,88-,91-/m0/s1.

What are the key properties of (2S)-1-[(2S)-2-[[(2S)-4-methyl-2-[[(2R)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-[[(2S)-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-[[(2S)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]propanoyl]amino]propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]propanoyl]amino]pentanoyl]amino]-5-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid?

Where does this data come from?

All data for (2S)-1-[(2S)-2-[[(2S)-4-methyl-2-[[(2R)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-[[(2S)-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-[[(2S)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]propanoyl]amino]propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]propanoyl]amino]pentanoyl]amino]-5-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 175893968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).