2-[(1R,4S,8R,10S,13S,16R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-23-[[(3R)-1-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]pyrrolidin-3-yl]sulfanylmethyl]-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-4-yl]acetamide — IUPAC name, SMILES, InChIKey & properties

Name: 2-[(1R,4S,8R,10S,13S,16R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-23-[[(3R)-1-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]pyrrolidin-3-yl]sulfanylmethyl]-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-4-yl]acetamide — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 2-[(1R,4S,8R,10S,13S,16R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-23-[[(3R)-1-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]pyrrolidin-3-yl]sulfanylmethyl]-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-4-yl]acetamide

2-[(1R,4S,8R,10S,13S,16R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-23-[[(3R)-1-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]pyrrolidin-3-yl]sulfanylmethyl]-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-4-yl]acetamide (PubChem CID 158508335) has the molecular formula C57H78N10O17S2 and a molecular weight of 1239.44 g/mol. Its IUPAC name is 2-[(1R,4S,8R,10S,13S,16R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-23-[[(3R)-1-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]pyrrolidin-3-yl]sulfanylmethyl]-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-4-yl]acetamide.

Molecular Properties

Compound Name	2-[(1R,4S,8R,10S,13S,16R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-23-[[(3R)-1-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]pyrrolidin-3-yl]sulfanylmethyl]-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-4-yl]acetamide
PubChem CID	158508335
Molecular Formula	C57H78N10O17S2
Molecular Weight	1239.44 g/mol
Exact Mass	1238.50
IUPAC Name	2-[(1R,4S,8R,10S,13S,16R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-23-[[(3R)-1-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]pyrrolidin-3-yl]sulfanylmethyl]-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-4-yl]acetamide
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(CS[C@@H]5CCN(C(=O)CCCCCN6C(=O)C=CC6=O)C5)c(OC)ccc4c3C2)NC(=O)CNC1=O
InChI	InChI=1S/C57H78N10O17S2/c1-5-29(2)36-19-32(69)22-59-52(78)31-17-37-35-10-11-44(84-4)38(27-85-34-14-16-65(25-34)47(75)9-7-6-8-15-66-48(76)12-13-49(66)77)51(35)64-56(37)86(83)28-40(61-46(74)23-60-53(36)79)54(80)62-39(21-45(58)73)57(82)67-24-33(70)20-41(67)55(81)63-50(42(71)18-31)30(3)43(72)26-68/h10-13,29-31,33-34,36,39-41,43,50,64,68,70,72H,5-9,14-28H2,1-4H3,(H2,58,73)(H,59,78)(H,60,79)(H,61,74)(H,62,80)(H,63,81)/t29-,30-,31+,33+,34+,36-,39-,40-,41-,43-,50-,86?/m0/s1
InChIKey	HKSVKVHRGUQMIS-WMKJFHMPSA-N
XLogP	-2.12
TPSA	403.51 Å²
H-Bond Donors	10
H-Bond Acceptors	18
Rotatable Bonds	17
Heavy Atoms	86
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1239.44
LogP ≤ 5	-2.12
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Analyze 2-[(1R,4S,8R,10S,13S,16R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-23-[[(3R)-1-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]pyrrolidin-3-yl]sulfanylmethyl]-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-4-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,4S,8R,10S,13S,16R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-23-[[(3R)-1-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]pyrrolidin-3-yl]sulfanylmethyl]-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-4-yl]acetamide?

The IUPAC name of 2-[(1R,4S,8R,10S,13S,16R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-23-[[(3R)-1-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]pyrrolidin-3-yl]sulfanylmethyl]-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-4-yl]acetamide (CID 158508335) is 2-[(1R,4S,8R,10S,13S,16R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-23-[[(3R)-1-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]pyrrolidin-3-yl]sulfanylmethyl]-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-4-yl]acetamide.

What is the SMILES notation for 2-[(1R,4S,8R,10S,13S,16R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-23-[[(3R)-1-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]pyrrolidin-3-yl]sulfanylmethyl]-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-4-yl]acetamide?

The canonical SMILES for 2-[(1R,4S,8R,10S,13S,16R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-23-[[(3R)-1-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]pyrrolidin-3-yl]sulfanylmethyl]-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-4-yl]acetamide 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(CS[C@@H]5CCN(C(=O)CCCCCN6C(=O)C=CC6=O)C5)c(OC)ccc4c3C2)NC(=O)CNC1=O.

What is the InChIKey of 2-[(1R,4S,8R,10S,13S,16R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-23-[[(3R)-1-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]pyrrolidin-3-yl]sulfanylmethyl]-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-4-yl]acetamide?

The InChIKey is HKSVKVHRGUQMIS-WMKJFHMPSA-N. The full InChI is InChI=1S/C57H78N10O17S2/c1-5-29(2)36-19-32(69)22-59-52(78)31-17-37-35-10-11-44(84-4)38(27-85-34-14-16-65(25-34)47(75)9-7-6-8-15-66-48(76)12-13-49(66)77)51(35)64-56(37)86(83)28-40(61-46(74)23-60-53(36)79)54(80)62-39(21-45(58)73)57(82)67-24-33(70)20-41(67)55(81)63-50(42(71)18-31)30(3)43(72)26-68/h10-13,29-31,33-34,36,39-41,43,50,64,68,70,72H,5-9,14-28H2,1-4H3,(H2,58,73)(H,59,78)(H,60,79)(H,61,74)(H,62,80)(H,63,81)/t29-,30-,31+,33+,34+,36-,39-,40-,41-,43-,50-,86?/m0/s1.

What are the key properties of 2-[(1R,4S,8R,10S,13S,16R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-23-[[(3R)-1-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]pyrrolidin-3-yl]sulfanylmethyl]-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-4-yl]acetamide?

Where does this data come from?

All data for 2-[(1R,4S,8R,10S,13S,16R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-23-[[(3R)-1-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]pyrrolidin-3-yl]sulfanylmethyl]-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-4-yl]acetamide is sourced from PubChem (CID 158508335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).