[(4S)-4-[[(2S)-2-[[(2S)-2-[[(3R,8R,11S,17S,20S,22R)-3-[[(2R)-2-[[(2S)-2-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]-3-(4-methylphenyl)propanoyl]amino]-5-oxohexanoyl]amino]-17-[(4-hydroxy-3-iodophenyl)methyl]-22-methyl-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosane-8-carbonyl]amino]-3-(4-methylphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-5-(ethylamino)-5-oxopentanoyl]-tritylazanide — IUPAC name, SMILES, InChIKey & properties

Name: [(4S)-4-[[(2S)-2-[[(2S)-2-[[(3R,8R,11S,17S,20S,22R)-3-[[(2R)-2-[[(2S)-2-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]-3-(4-methylphenyl)propanoyl]amino]-5-oxohexanoyl]amino]-17-[(4-hydroxy-3-iodophenyl)methyl]-22-methyl-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosane-8-carbonyl]amino]-3-(4-methylphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-5-(ethylamino)-5-oxopentanoyl]-tritylazanide — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About [(4S)-4-[[(2S)-2-[[(2S)-2-[[(3R,8R,11S,17S,20S,22R)-3-[[(2R)-2-[[(2S)-2-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]-3-(4-methylphenyl)propanoyl]amino]-5-oxohexanoyl]amino]-17-[(4-hydroxy-3-iodophenyl)methyl]-22-methyl-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosane-8-carbonyl]amino]-3-(4-methylphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-5-(ethylamino)-5-oxopentanoyl]-tritylazanide

[(4S)-4-[[(2S)-2-[[(2S)-2-[[(3R,8R,11S,17S,20S,22R)-3-[[(2R)-2-[[(2S)-2-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]-3-(4-methylphenyl)propanoyl]amino]-5-oxohexanoyl]amino]-17-[(4-hydroxy-3-iodophenyl)methyl]-22-methyl-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosane-8-carbonyl]amino]-3-(4-methylphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-5-(ethylamino)-5-oxopentanoyl]-tritylazanide (PubChem CID 58877468) has the molecular formula C93H120IN14O17S2- and a molecular weight of 1897.10 g/mol. Its IUPAC name is [(4S)-4-[[(2S)-2-[[(2S)-2-[[(3R,8R,11S,17S,20S,22R)-3-[[(2R)-2-[[(2S)-2-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]-3-(4-methylphenyl)propanoyl]amino]-5-oxohexanoyl]amino]-17-[(4-hydroxy-3-iodophenyl)methyl]-22-methyl-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosane-8-carbonyl]amino]-3-(4-methylphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-5-(ethylamino)-5-oxopentanoyl]-tritylazanide.

Molecular Properties

Compound Name	[(4S)-4-[[(2S)-2-[[(2S)-2-[[(3R,8R,11S,17S,20S,22R)-3-[[(2R)-2-[[(2S)-2-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]-3-(4-methylphenyl)propanoyl]amino]-5-oxohexanoyl]amino]-17-[(4-hydroxy-3-iodophenyl)methyl]-22-methyl-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosane-8-carbonyl]amino]-3-(4-methylphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-5-(ethylamino)-5-oxopentanoyl]-tritylazanide
PubChem CID	58877468
Molecular Formula	C93H120IN14O17S2-
Molecular Weight	1897.10 g/mol
Exact Mass	1895.74
IUPAC Name	[(4S)-4-[[(2S)-2-[[(2S)-2-[[(3R,8R,11S,17S,20S,22R)-3-[[(2R)-2-[[(2S)-2-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]-3-(4-methylphenyl)propanoyl]amino]-5-oxohexanoyl]amino]-17-[(4-hydroxy-3-iodophenyl)methyl]-22-methyl-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosane-8-carbonyl]amino]-3-(4-methylphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-5-(ethylamino)-5-oxopentanoyl]-tritylazanide
SMILES	CCNC(=O)[C@H](CCC(=O)[N-]C(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(C)cc1)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](CCC(C)=O)NC(=O)[C@H](Cc2ccc(C)cc2)NC(=O)COCCOCCN)C(=O)N2C[C@H](C)C[C@H]2C(=O)N[C@@H](Cc2ccc(O)c(I)c2)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N1)C(C)CC
InChI	InChI=1S/C93H121IN14O17S2/c1-10-60(8)82(91(122)101-69(83(114)96-11-2)38-40-79(111)107-93(65-21-15-12-16-22-65,66-23-17-13-18-24-66)67-25-19-14-20-26-67)106-88(119)74(49-63-34-29-58(6)30-35-63)102-89(120)75-54-126-127-55-76(105-85(116)70(37-31-61(9)109)100-87(118)73(48-62-32-27-57(5)28-33-62)99-81(113)53-125-44-43-124-42-41-95)92(123)108-52-59(7)46-77(108)90(121)103-72(50-64-36-39-78(110)68(94)47-64)84(115)97-51-80(112)98-71(45-56(3)4)86(117)104-75/h12-30,32-36,39,47,56,59-60,69-77,82H,10-11,31,37-38,40-46,48-55,95H2,1-9H3,(H13,96,97,98,99,100,101,102,103,104,105,106,107,110,111,112,113,114,115,116,117,118,119,120,121,122)/p-1/t59-,60?,69+,70-,71+,72+,73+,74+,75+,76+,77+,82+/m1/s1
InChIKey	FWJVJKQVFNTVQK-FWNPHFJRSA-M
XLogP	6.01
TPSA	453.36 Å²
H-Bond Donors	13
H-Bond Acceptors	20
Rotatable Bonds	40
Heavy Atoms	127
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1897.10
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Analyze [(4S)-4-[[(2S)-2-[[(2S)-2-[[(3R,8R,11S,17S,20S,22R)-3-[[(2R)-2-[[(2S)-2-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]-3-(4-methylphenyl)propanoyl]amino]-5-oxohexanoyl]amino]-17-[(4-hydroxy-3-iodophenyl)methyl]-22-methyl-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosane-8-carbonyl]amino]-3-(4-methylphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-5-(ethylamino)-5-oxopentanoyl]-tritylazanide with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(4S)-4-[[(2S)-2-[[(2S)-2-[[(3R,8R,11S,17S,20S,22R)-3-[[(2R)-2-[[(2S)-2-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]-3-(4-methylphenyl)propanoyl]amino]-5-oxohexanoyl]amino]-17-[(4-hydroxy-3-iodophenyl)methyl]-22-methyl-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosane-8-carbonyl]amino]-3-(4-methylphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-5-(ethylamino)-5-oxopentanoyl]-tritylazanide?

The IUPAC name of [(4S)-4-[[(2S)-2-[[(2S)-2-[[(3R,8R,11S,17S,20S,22R)-3-[[(2R)-2-[[(2S)-2-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]-3-(4-methylphenyl)propanoyl]amino]-5-oxohexanoyl]amino]-17-[(4-hydroxy-3-iodophenyl)methyl]-22-methyl-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosane-8-carbonyl]amino]-3-(4-methylphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-5-(ethylamino)-5-oxopentanoyl]-tritylazanide (CID 58877468) is [(4S)-4-[[(2S)-2-[[(2S)-2-[[(3R,8R,11S,17S,20S,22R)-3-[[(2R)-2-[[(2S)-2-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]-3-(4-methylphenyl)propanoyl]amino]-5-oxohexanoyl]amino]-17-[(4-hydroxy-3-iodophenyl)methyl]-22-methyl-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosane-8-carbonyl]amino]-3-(4-methylphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-5-(ethylamino)-5-oxopentanoyl]-tritylazanide.

What is the SMILES notation for [(4S)-4-[[(2S)-2-[[(2S)-2-[[(3R,8R,11S,17S,20S,22R)-3-[[(2R)-2-[[(2S)-2-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]-3-(4-methylphenyl)propanoyl]amino]-5-oxohexanoyl]amino]-17-[(4-hydroxy-3-iodophenyl)methyl]-22-methyl-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosane-8-carbonyl]amino]-3-(4-methylphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-5-(ethylamino)-5-oxopentanoyl]-tritylazanide?

The canonical SMILES for [(4S)-4-[[(2S)-2-[[(2S)-2-[[(3R,8R,11S,17S,20S,22R)-3-[[(2R)-2-[[(2S)-2-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]-3-(4-methylphenyl)propanoyl]amino]-5-oxohexanoyl]amino]-17-[(4-hydroxy-3-iodophenyl)methyl]-22-methyl-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosane-8-carbonyl]amino]-3-(4-methylphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-5-(ethylamino)-5-oxopentanoyl]-tritylazanide is CCNC(=O)[C@H](CCC(=O)[N-]C(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(C)cc1)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](CCC(C)=O)NC(=O)[C@H](Cc2ccc(C)cc2)NC(=O)COCCOCCN)C(=O)N2C[C@H](C)C[C@H]2C(=O)N[C@@H](Cc2ccc(O)c(I)c2)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N1)C(C)CC.

What is the InChIKey of [(4S)-4-[[(2S)-2-[[(2S)-2-[[(3R,8R,11S,17S,20S,22R)-3-[[(2R)-2-[[(2S)-2-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]-3-(4-methylphenyl)propanoyl]amino]-5-oxohexanoyl]amino]-17-[(4-hydroxy-3-iodophenyl)methyl]-22-methyl-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosane-8-carbonyl]amino]-3-(4-methylphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-5-(ethylamino)-5-oxopentanoyl]-tritylazanide?

The InChIKey is FWJVJKQVFNTVQK-FWNPHFJRSA-M. The full InChI is InChI=1S/C93H121IN14O17S2/c1-10-60(8)82(91(122)101-69(83(114)96-11-2)38-40-79(111)107-93(65-21-15-12-16-22-65,66-23-17-13-18-24-66)67-25-19-14-20-26-67)106-88(119)74(49-63-34-29-58(6)30-35-63)102-89(120)75-54-126-127-55-76(105-85(116)70(37-31-61(9)109)100-87(118)73(48-62-32-27-57(5)28-33-62)99-81(113)53-125-44-43-124-42-41-95)92(123)108-52-59(7)46-77(108)90(121)103-72(50-64-36-39-78(110)68(94)47-64)84(115)97-51-80(112)98-71(45-56(3)4)86(117)104-75/h12-30,32-36,39,47,56,59-60,69-77,82H,10-11,31,37-38,40-46,48-55,95H2,1-9H3,(H13,96,97,98,99,100,101,102,103,104,105,106,107,110,111,112,113,114,115,116,117,118,119,120,121,122)/p-1/t59-,60?,69+,70-,71+,72+,73+,74+,75+,76+,77+,82+/m1/s1.

What are the key properties of [(4S)-4-[[(2S)-2-[[(2S)-2-[[(3R,8R,11S,17S,20S,22R)-3-[[(2R)-2-[[(2S)-2-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]-3-(4-methylphenyl)propanoyl]amino]-5-oxohexanoyl]amino]-17-[(4-hydroxy-3-iodophenyl)methyl]-22-methyl-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosane-8-carbonyl]amino]-3-(4-methylphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-5-(ethylamino)-5-oxopentanoyl]-tritylazanide?

Where does this data come from?

All data for [(4S)-4-[[(2S)-2-[[(2S)-2-[[(3R,8R,11S,17S,20S,22R)-3-[[(2R)-2-[[(2S)-2-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]-3-(4-methylphenyl)propanoyl]amino]-5-oxohexanoyl]amino]-17-[(4-hydroxy-3-iodophenyl)methyl]-22-methyl-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosane-8-carbonyl]amino]-3-(4-methylphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-5-(ethylamino)-5-oxopentanoyl]-tritylazanide is sourced from PubChem (CID 58877468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).