4-[[(Z)-2-amino-3-[2-[2-[2-[2-[2-[2-[2-[2-[[(4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-22-(2,2,2-trideuterioethyl)-27λ4-thia-3,6,12,25,29,32,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-23-yl]methylsulfanyl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]prop-2-enyl]amino]-3-methyl-4-oxobutanoic acid — IUPAC name, SMILES, InChIKey & properties

Name: 4-[[(Z)-2-amino-3-[2-[2-[2-[2-[2-[2-[2-[2-[[(4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-22-(2,2,2-trideuterioethyl)-27λ4-thia-3,6,12,25,29,32,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-23-yl]methylsulfanyl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]prop-2-enyl]amino]-3-methyl-4-oxobutanoic acid — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 4-[[(Z)-2-amino-3-[2-[2-[2-[2-[2-[2-[2-[2-[[(4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-22-(2,2,2-trideuterioethyl)-27λ4-thia-3,6,12,25,29,32,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-23-yl]methylsulfanyl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]prop-2-enyl]amino]-3-methyl-4-oxobutanoic acid

4-[[(Z)-2-amino-3-[2-[2-[2-[2-[2-[2-[2-[2-[[(4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-22-(2,2,2-trideuterioethyl)-27λ4-thia-3,6,12,25,29,32,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-23-yl]methylsulfanyl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]prop-2-enyl]amino]-3-methyl-4-oxobutanoic acid (PubChem CID 161124161) has the molecular formula C68H107N11O23S2 and a molecular weight of 1513.81 g/mol. Its IUPAC name is 4-[[(Z)-2-amino-3-[2-[2-[2-[2-[2-[2-[2-[2-[[(4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-22-(2,2,2-trideuterioethyl)-27λ4-thia-3,6,12,25,29,32,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-23-yl]methylsulfanyl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]prop-2-enyl]amino]-3-methyl-4-oxobutanoic acid.

Molecular Properties

Compound Name	4-[[(Z)-2-amino-3-[2-[2-[2-[2-[2-[2-[2-[2-[[(4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-22-(2,2,2-trideuterioethyl)-27λ4-thia-3,6,12,25,29,32,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-23-yl]methylsulfanyl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]prop-2-enyl]amino]-3-methyl-4-oxobutanoic acid
PubChem CID	161124161
Molecular Formula	C68H107N11O23S2
Molecular Weight	1513.81 g/mol
Exact Mass	1512.72
IUPAC Name	4-[[(Z)-2-amino-3-[2-[2-[2-[2-[2-[2-[2-[2-[[(4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-22-(2,2,2-trideuterioethyl)-27λ4-thia-3,6,12,25,29,32,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-23-yl]methylsulfanyl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]prop-2-enyl]amino]-3-methyl-4-oxobutanoic acid
SMILES	[2H]C([2H])([2H])Cc1ccc2c3c([nH]c2c1CSCCOCCOCCOCCOCCOCCOCCOCCN/C=C(\N)CNC(=O)C(C)CC(=O)O)S(=O)CC1NC(=O)CNC(=O)[C@H]([C@@H](C)CC)CC(=O)CNC(=O)[C@@H](CC(=O)[C@H]([C@@H](C)[C@@H](O)CO)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](CC(N)=O)NC1=O)C3
InChI	InChI=1S/C68H107N11O23S2/c1-6-40(3)49-29-46(81)34-73-63(90)44-27-50-48-9-8-43(7-2)51(38-103-25-24-102-23-22-101-21-20-100-19-18-99-17-16-98-15-14-97-13-12-96-11-10-71-32-45(69)33-72-62(89)41(4)26-59(87)88)61(48)78-67(50)104(95)39-53(75-58(86)35-74-64(49)91)65(92)76-52(31-57(70)85)68(94)79-36-47(82)30-54(79)66(93)77-60(55(83)28-44)42(5)56(84)37-80/h8-9,32,40-42,44,47,49,52-54,56,60,71,78,80,82,84H,6-7,10-31,33-39,69H2,1-5H3,(H2,70,85)(H,72,89)(H,73,90)(H,74,91)(H,75,86)(H,76,92)(H,77,93)(H,87,88)/b45-32-/t40-,41?,42-,44+,47+,49-,52-,53?,54-,56-,60-,104?/m0/s1/i2D3
InChIKey	ULYIYHOSSTZSRI-JTAQIPNNSA-N
XLogP	-2.92
TPSA	505.65 Å²
H-Bond Donors	14
H-Bond Acceptors	25
Rotatable Bonds	41
Heavy Atoms	104
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1513.81
LogP ≤ 5	-2.92
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Analyze 4-[[(Z)-2-amino-3-[2-[2-[2-[2-[2-[2-[2-[2-[[(4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-22-(2,2,2-trideuterioethyl)-27λ4-thia-3,6,12,25,29,32,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-23-yl]methylsulfanyl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]prop-2-enyl]amino]-3-methyl-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(Z)-2-amino-3-[2-[2-[2-[2-[2-[2-[2-[2-[[(4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-22-(2,2,2-trideuterioethyl)-27λ4-thia-3,6,12,25,29,32,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-23-yl]methylsulfanyl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]prop-2-enyl]amino]-3-methyl-4-oxobutanoic acid?

The IUPAC name of 4-[[(Z)-2-amino-3-[2-[2-[2-[2-[2-[2-[2-[2-[[(4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-22-(2,2,2-trideuterioethyl)-27λ4-thia-3,6,12,25,29,32,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-23-yl]methylsulfanyl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]prop-2-enyl]amino]-3-methyl-4-oxobutanoic acid (CID 161124161) is 4-[[(Z)-2-amino-3-[2-[2-[2-[2-[2-[2-[2-[2-[[(4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-22-(2,2,2-trideuterioethyl)-27λ4-thia-3,6,12,25,29,32,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-23-yl]methylsulfanyl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]prop-2-enyl]amino]-3-methyl-4-oxobutanoic acid.

What is the SMILES notation for 4-[[(Z)-2-amino-3-[2-[2-[2-[2-[2-[2-[2-[2-[[(4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-22-(2,2,2-trideuterioethyl)-27λ4-thia-3,6,12,25,29,32,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-23-yl]methylsulfanyl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]prop-2-enyl]amino]-3-methyl-4-oxobutanoic acid?

The canonical SMILES for 4-[[(Z)-2-amino-3-[2-[2-[2-[2-[2-[2-[2-[2-[[(4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-22-(2,2,2-trideuterioethyl)-27λ4-thia-3,6,12,25,29,32,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-23-yl]methylsulfanyl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]prop-2-enyl]amino]-3-methyl-4-oxobutanoic acid is [2H]C([2H])([2H])Cc1ccc2c3c([nH]c2c1CSCCOCCOCCOCCOCCOCCOCCOCCN/C=C(\N)CNC(=O)C(C)CC(=O)O)S(=O)CC1NC(=O)CNC(=O)[C@H]([C@@H](C)CC)CC(=O)CNC(=O)[C@@H](CC(=O)[C@H]([C@@H](C)[C@@H](O)CO)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](CC(N)=O)NC1=O)C3.

What is the InChIKey of 4-[[(Z)-2-amino-3-[2-[2-[2-[2-[2-[2-[2-[2-[[(4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-22-(2,2,2-trideuterioethyl)-27λ4-thia-3,6,12,25,29,32,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-23-yl]methylsulfanyl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]prop-2-enyl]amino]-3-methyl-4-oxobutanoic acid?

The InChIKey is ULYIYHOSSTZSRI-JTAQIPNNSA-N. The full InChI is InChI=1S/C68H107N11O23S2/c1-6-40(3)49-29-46(81)34-73-63(90)44-27-50-48-9-8-43(7-2)51(38-103-25-24-102-23-22-101-21-20-100-19-18-99-17-16-98-15-14-97-13-12-96-11-10-71-32-45(69)33-72-62(89)41(4)26-59(87)88)61(48)78-67(50)104(95)39-53(75-58(86)35-74-64(49)91)65(92)76-52(31-57(70)85)68(94)79-36-47(82)30-54(79)66(93)77-60(55(83)28-44)42(5)56(84)37-80/h8-9,32,40-42,44,47,49,52-54,56,60,71,78,80,82,84H,6-7,10-31,33-39,69H2,1-5H3,(H2,70,85)(H,72,89)(H,73,90)(H,74,91)(H,75,86)(H,76,92)(H,77,93)(H,87,88)/b45-32-/t40-,41?,42-,44+,47+,49-,52-,53?,54-,56-,60-,104?/m0/s1/i2D3.

What are the key properties of 4-[[(Z)-2-amino-3-[2-[2-[2-[2-[2-[2-[2-[2-[[(4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-22-(2,2,2-trideuterioethyl)-27λ4-thia-3,6,12,25,29,32,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-23-yl]methylsulfanyl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]prop-2-enyl]amino]-3-methyl-4-oxobutanoic acid?

Where does this data come from?

All data for 4-[[(Z)-2-amino-3-[2-[2-[2-[2-[2-[2-[2-[2-[[(4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-22-(2,2,2-trideuterioethyl)-27λ4-thia-3,6,12,25,29,32,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-23-yl]methylsulfanyl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]prop-2-enyl]amino]-3-methyl-4-oxobutanoic acid is sourced from PubChem (CID 161124161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).