(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[2-[3,5,7,9,11,13,15-heptakis[2-[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanylethyl]-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl]ethylsulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

C96H160N24O60S8Si8 — CID 57379715

IUPAC(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[2-[3,5,7,9,11,13,15-heptakis[2-[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanylethyl]-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl]ethylsulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
SMILESN[C@@H](CCC(=O)N[C@@H](CSCC[Si]12O[Si]3(CCSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)O[Si]4(CCSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)O[Si](CCSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)(O1)O[Si]1(CCSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)O[Si](CCSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)(O2)O[Si](CCSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)(O3)O[Si](CCSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)(O4)O1)C(=O)NCC(=O)O)C(=O)O
InChIInChI=1S/C96H160N24O60S8Si8/c97-49(89(153)154)1-9-65(121)113-57(81(145)105-33-73(129)130)41-181-17-25-189-169-190(26-18-182-42-58(82(146)106-34-74(131)132)114-66(122)10-2-50(98)90(155)156)172-193(29-21-185-45-61(85(149)109-37-77(137)138)117-69(125)13-5-53(101)93(161)162)174-191(170-189,27-19-183-43-59(83(147)107-35-75(133)134)115-67(123)11-3-51(99)91(157)158)176-195(31-23-187-47-63(87(151)111-39-79(141)142)119-71(127)15-7-55(103)95(165)166)177-192(171-189,28-20-184-44-60(84(148)108-36-76(135)136)116-68(124)12-4-52(100)92(159)160)175-194(173-190,30-22-186-46-62(86(150)110-38-78(139)140)118-70(126)14-6-54(102)94(163)164)179-196(178-193,180-195)32-24-188-48-64(88(152)112-40-80(143)144)120-72(128)16-8-56(104)96(167)168/h49-64H,1-48,97-104H2,(H,105,145)(H,106,146)(H,107,147)(H,108,148)(H,109,149)(H,110,150)(H,111,151)(H,112,152)(H,113,121)(H,114,122)(H,115,123)(H,116,124)(H,117,125)(H,118,126)(H,119,127)(H,120,128)(H,129,130)(H,131,132)(H,133,134)(H,135,136)(H,137,138)(H,139,140)(H,141,142)(H,143,144)(H,153,154)(H,155,156)(H,157,158)(H,159,160)(H,161,162)(H,163,164)(H,165,166)(H,167,168)/t49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,189?,190?,191?,192?,193?,194?,195?,196?/m0/s1
InChIKeyHBXCEENPRXFOJS-IHFVKGCGSA-N
MW3091.67 g/mol
LogP-15.35
Rot. Bonds104

About (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[2-[3,5,7,9,11,13,15-heptakis[2-[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanylethyl]-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl]ethylsulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[2-[3,5,7,9,11,13,15-heptakis[2-[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanylethyl]-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl]ethylsulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 57379715) has the molecular formula C96H160N24O60S8Si8 and a molecular weight of 3091.67 g/mol. Its IUPAC name is (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[2-[3,5,7,9,11,13,15-heptakis[2-[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanylethyl]-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl]ethylsulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[2-[3,5,7,9,11,13,15-heptakis[2-[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanylethyl]-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl]ethylsulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
PubChem CID57379715
Molecular FormulaC96H160N24O60S8Si8
Molecular Weight3091.67 g/mol
Exact Mass3088.61
IUPAC Name(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[2-[3,5,7,9,11,13,15-heptakis[2-[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanylethyl]-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl]ethylsulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
SMILESN[C@@H](CCC(=O)N[C@@H](CSCC[Si]12O[Si]3(CCSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)O[Si]4(CCSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)O[Si](CCSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)(O1)O[Si]1(CCSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)O[Si](CCSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)(O2)O[Si](CCSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)(O3)O[Si](CCSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)(O4)O1)C(=O)NCC(=O)O)C(=O)O
InChIInChI=1S/C96H160N24O60S8Si8/c97-49(89(153)154)1-9-65(121)113-57(81(145)105-33-73(129)130)41-181-17-25-189-169-190(26-18-182-42-58(82(146)106-34-74(131)132)114-66(122)10-2-50(98)90(155)156)172-193(29-21-185-45-61(85(149)109-37-77(137)138)117-69(125)13-5-53(101)93(161)162)174-191(170-189,27-19-183-43-59(83(147)107-35-75(133)134)115-67(123)11-3-51(99)91(157)158)176-195(31-23-187-47-63(87(151)111-39-79(141)142)119-71(127)15-7-55(103)95(165)166)177-192(171-189,28-20-184-44-60(84(148)108-36-76(135)136)116-68(124)12-4-52(100)92(159)160)175-194(173-190,30-22-186-46-62(86(150)110-38-78(139)140)118-70(126)14-6-54(102)94(163)164)179-196(178-193,180-195)32-24-188-48-64(88(152)112-40-80(143)144)120-72(128)16-8-56(104)96(167)168/h49-64H,1-48,97-104H2,(H,105,145)(H,106,146)(H,107,147)(H,108,148)(H,109,149)(H,110,150)(H,111,151)(H,112,152)(H,113,121)(H,114,122)(H,115,123)(H,116,124)(H,117,125)(H,118,126)(H,119,127)(H,120,128)(H,129,130)(H,131,132)(H,133,134)(H,135,136)(H,137,138)(H,139,140)(H,141,142)(H,143,144)(H,153,154)(H,155,156)(H,157,158)(H,159,160)(H,161,162)(H,163,164)(H,165,166)(H,167,168)/t49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,189?,190?,191?,192?,193?,194?,195?,196?/m0/s1
InChIKeyHBXCEENPRXFOJS-IHFVKGCGSA-N
XLogP-15.35
TPSA1381.32 Ų
H-Bond Donors40
H-Bond Acceptors60
Rotatable Bonds104
Heavy Atoms196
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003091.67
LogP ≤ 5-15.35
H-Bond Donors ≤ 540
H-Bond Acceptors ≤ 1060

Computed Properties (RDKit)

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

Analyze (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[2-[3,5,7,9,11,13,15-heptakis[2-[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanylethyl]-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl]ethylsulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[2-[3,5,7,9,11,13,15-heptakis[2-[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanylethyl]-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl]ethylsulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[2-[3,5,7,9,11,13,15-heptakis[2-[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanylethyl]-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl]ethylsulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 57379715) is (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[2-[3,5,7,9,11,13,15-heptakis[2-[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanylethyl]-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl]ethylsulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[2-[3,5,7,9,11,13,15-heptakis[2-[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanylethyl]-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl]ethylsulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[2-[3,5,7,9,11,13,15-heptakis[2-[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanylethyl]-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl]ethylsulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is N[C@@H](CCC(=O)N[C@@H](CSCC[Si]12O[Si]3(CCSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)O[Si]4(CCSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)O[Si](CCSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)(O1)O[Si]1(CCSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)O[Si](CCSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)(O2)O[Si](CCSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)(O3)O[Si](CCSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)(O4)O1)C(=O)NCC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[2-[3,5,7,9,11,13,15-heptakis[2-[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanylethyl]-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl]ethylsulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is HBXCEENPRXFOJS-IHFVKGCGSA-N. The full InChI is InChI=1S/C96H160N24O60S8Si8/c97-49(89(153)154)1-9-65(121)113-57(81(145)105-33-73(129)130)41-181-17-25-189-169-190(26-18-182-42-58(82(146)106-34-74(131)132)114-66(122)10-2-50(98)90(155)156)172-193(29-21-185-45-61(85(149)109-37-77(137)138)117-69(125)13-5-53(101)93(161)162)174-191(170-189,27-19-183-43-59(83(147)107-35-75(133)134)115-67(123)11-3-51(99)91(157)158)176-195(31-23-187-47-63(87(151)111-39-79(141)142)119-71(127)15-7-55(103)95(165)166)177-192(171-189,28-20-184-44-60(84(148)108-36-76(135)136)116-68(124)12-4-52(100)92(159)160)175-194(173-190,30-22-186-46-62(86(150)110-38-78(139)140)118-70(126)14-6-54(102)94(163)164)179-196(178-193,180-195)32-24-188-48-64(88(152)112-40-80(143)144)120-72(128)16-8-56(104)96(167)168/h49-64H,1-48,97-104H2,(H,105,145)(H,106,146)(H,107,147)(H,108,148)(H,109,149)(H,110,150)(H,111,151)(H,112,152)(H,113,121)(H,114,122)(H,115,123)(H,116,124)(H,117,125)(H,118,126)(H,119,127)(H,120,128)(H,129,130)(H,131,132)(H,133,134)(H,135,136)(H,137,138)(H,139,140)(H,141,142)(H,143,144)(H,153,154)(H,155,156)(H,157,158)(H,159,160)(H,161,162)(H,163,164)(H,165,166)(H,167,168)/t49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,189?,190?,191?,192?,193?,194?,195?,196?/m0/s1.
What are the key properties of (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[2-[3,5,7,9,11,13,15-heptakis[2-[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanylethyl]-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl]ethylsulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[2-[3,5,7,9,11,13,15-heptakis[2-[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanylethyl]-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl]ethylsulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 3091.67 g/mol, XLogP of -15.35, 104 rotatable bonds, 40 hydrogen bond donors, and 60 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[2-[3,5,7,9,11,13,15-heptakis[2-[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanylethyl]-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl]ethylsulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 57379715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).