4-[[6-[3-[[(1R,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-22-methoxy-2,5,11,14,27,30,33,36,39-nonaoxo-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]azetidin-1-yl]-6-oxohexyl]amino]-2-methyl-4-oxobutanoic acid — IUPAC name, SMILES, InChIKey & properties

Name: 4-[[6-[3-[[(1R,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-22-methoxy-2,5,11,14,27,30,33,36,39-nonaoxo-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]azetidin-1-yl]-6-oxohexyl]amino]-2-methyl-4-oxobutanoic acid — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 4-[[6-[3-[[(1R,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-22-methoxy-2,5,11,14,27,30,33,36,39-nonaoxo-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]azetidin-1-yl]-6-oxohexyl]amino]-2-methyl-4-oxobutanoic acid

4-[[6-[3-[[(1R,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-22-methoxy-2,5,11,14,27,30,33,36,39-nonaoxo-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]azetidin-1-yl]-6-oxohexyl]amino]-2-methyl-4-oxobutanoic acid (PubChem CID 158792421) has the molecular formula C57H82N10O18S2 and a molecular weight of 1259.47 g/mol. Its IUPAC name is 4-[[6-[3-[[(1R,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-22-methoxy-2,5,11,14,27,30,33,36,39-nonaoxo-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]azetidin-1-yl]-6-oxohexyl]amino]-2-methyl-4-oxobutanoic acid.

Molecular Properties

Compound Name	4-[[6-[3-[[(1R,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-22-methoxy-2,5,11,14,27,30,33,36,39-nonaoxo-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]azetidin-1-yl]-6-oxohexyl]amino]-2-methyl-4-oxobutanoic acid
PubChem CID	158792421
Molecular Formula	C57H82N10O18S2
Molecular Weight	1259.47 g/mol
Exact Mass	1258.52
IUPAC Name	4-[[6-[3-[[(1R,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-22-methoxy-2,5,11,14,27,30,33,36,39-nonaoxo-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]azetidin-1-yl]-6-oxohexyl]amino]-2-methyl-4-oxobutanoic acid
SMILES	CC[C@H](C)[C@@H]1CC(=O)CNC(=O)[C@H]2CC(=O)[C@H]([C@@H](C)[C@@H](O)CO)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS(=O)c3[nH]c4c(CSC5CN(C(=O)CCCCCNC(=O)CC(C)C(=O)O)C5)c(OC)ccc4c3C2)NC(=O)CNC1=O
InChI	InChI=1S/C57H82N10O18S2/c1-6-28(2)36-17-32(69)20-60-51(77)31-15-37-35-11-12-44(85-5)38(26-86-34-23-66(24-34)48(76)10-8-7-9-13-59-46(74)14-29(3)57(82)83)50(35)65-55(37)87(84)27-40(62-47(75)21-61-52(36)78)53(79)63-39(19-45(58)73)56(81)67-22-33(70)18-41(67)54(80)64-49(42(71)16-31)30(4)43(72)25-68/h11-12,28-31,33-34,36,39-41,43,49,65,68,70,72H,6-10,13-27H2,1-5H3,(H2,58,73)(H,59,74)(H,60,77)(H,61,78)(H,62,75)(H,63,79)(H,64,80)(H,82,83)/t28-,29?,30-,31+,33+,36-,39-,40-,41-,43-,49-,87?/m0/s1
InChIKey	JGBQJAAXRFCDEQ-ZHZNLYJTSA-N
XLogP	-2.20
TPSA	432.53 Å²
H-Bond Donors	12
H-Bond Acceptors	18
Rotatable Bonds	20
Heavy Atoms	87
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1259.47
LogP ≤ 5	-2.20
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Analyze 4-[[6-[3-[[(1R,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-22-methoxy-2,5,11,14,27,30,33,36,39-nonaoxo-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]azetidin-1-yl]-6-oxohexyl]amino]-2-methyl-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-[3-[[(1R,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-22-methoxy-2,5,11,14,27,30,33,36,39-nonaoxo-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]azetidin-1-yl]-6-oxohexyl]amino]-2-methyl-4-oxobutanoic acid?

The IUPAC name of 4-[[6-[3-[[(1R,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-22-methoxy-2,5,11,14,27,30,33,36,39-nonaoxo-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]azetidin-1-yl]-6-oxohexyl]amino]-2-methyl-4-oxobutanoic acid (CID 158792421) is 4-[[6-[3-[[(1R,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-22-methoxy-2,5,11,14,27,30,33,36,39-nonaoxo-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]azetidin-1-yl]-6-oxohexyl]amino]-2-methyl-4-oxobutanoic acid.

What is the SMILES notation for 4-[[6-[3-[[(1R,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-22-methoxy-2,5,11,14,27,30,33,36,39-nonaoxo-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]azetidin-1-yl]-6-oxohexyl]amino]-2-methyl-4-oxobutanoic acid?

The canonical SMILES for 4-[[6-[3-[[(1R,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-22-methoxy-2,5,11,14,27,30,33,36,39-nonaoxo-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]azetidin-1-yl]-6-oxohexyl]amino]-2-methyl-4-oxobutanoic acid is CC[C@H](C)[C@@H]1CC(=O)CNC(=O)[C@H]2CC(=O)[C@H]([C@@H](C)[C@@H](O)CO)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS(=O)c3[nH]c4c(CSC5CN(C(=O)CCCCCNC(=O)CC(C)C(=O)O)C5)c(OC)ccc4c3C2)NC(=O)CNC1=O.

What is the InChIKey of 4-[[6-[3-[[(1R,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-22-methoxy-2,5,11,14,27,30,33,36,39-nonaoxo-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]azetidin-1-yl]-6-oxohexyl]amino]-2-methyl-4-oxobutanoic acid?

The InChIKey is JGBQJAAXRFCDEQ-ZHZNLYJTSA-N. The full InChI is InChI=1S/C57H82N10O18S2/c1-6-28(2)36-17-32(69)20-60-51(77)31-15-37-35-11-12-44(85-5)38(26-86-34-23-66(24-34)48(76)10-8-7-9-13-59-46(74)14-29(3)57(82)83)50(35)65-55(37)87(84)27-40(62-47(75)21-61-52(36)78)53(79)63-39(19-45(58)73)56(81)67-22-33(70)18-41(67)54(80)64-49(42(71)16-31)30(4)43(72)25-68/h11-12,28-31,33-34,36,39-41,43,49,65,68,70,72H,6-10,13-27H2,1-5H3,(H2,58,73)(H,59,74)(H,60,77)(H,61,78)(H,62,75)(H,63,79)(H,64,80)(H,82,83)/t28-,29?,30-,31+,33+,36-,39-,40-,41-,43-,49-,87?/m0/s1.

What are the key properties of 4-[[6-[3-[[(1R,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-22-methoxy-2,5,11,14,27,30,33,36,39-nonaoxo-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]azetidin-1-yl]-6-oxohexyl]amino]-2-methyl-4-oxobutanoic acid?

Where does this data come from?

All data for 4-[[6-[3-[[(1R,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-22-methoxy-2,5,11,14,27,30,33,36,39-nonaoxo-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]azetidin-1-yl]-6-oxohexyl]amino]-2-methyl-4-oxobutanoic acid is sourced from PubChem (CID 158792421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).