2-[(4S,8R,10S,13S,16R,34S)-23-[2-[2-[2-[2-[2-[2-[2-[2-[[(Z)-2-amino-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)prop-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanylmethyl]-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8,22-dihydroxy-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-[(4S,8R,10S,13S,16R,34S)-23-[2-[2-[2-[2-[2-[2-[2-[2-[[(Z)-2-amino-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)prop-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanylmethyl]-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8,22-dihydroxy-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-[(4S,8R,10S,13S,16R,34S)-23-[2-[2-[2-[2-[2-[2-[2-[2-[[(Z)-2-amino-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)prop-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanylmethyl]-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8,22-dihydroxy-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-[(4S,8R,10S,13S,16R,34S)-23-[2-[2-[2-[2-[2-[2-[2-[2-[[(Z)-2-amino-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)prop-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanylmethyl]-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8,22-dihydroxy-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 157232842) has the molecular formula C66H101N11O23S2 and a molecular weight of 1480.72 g/mol. Its IUPAC name is 2-[(4S,8R,10S,13S,16R,34S)-23-[2-[2-[2-[2-[2-[2-[2-[2-[[(Z)-2-amino-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)prop-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanylmethyl]-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8,22-dihydroxy-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-[(4S,8R,10S,13S,16R,34S)-23-[2-[2-[2-[2-[2-[2-[2-[2-[[(Z)-2-amino-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)prop-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanylmethyl]-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8,22-dihydroxy-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	157232842
Molecular Formula	C66H101N11O23S2
Molecular Weight	1480.72 g/mol
Exact Mass	1479.65
IUPAC Name	2-[(4S,8R,10S,13S,16R,34S)-23-[2-[2-[2-[2-[2-[2-[2-[2-[[(Z)-2-amino-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)prop-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanylmethyl]-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8,22-dihydroxy-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(CS(=O)c3[nH]c4c(CSCCOCCOCCOCCOCCOCCOCCOCCN/C=C(\N)CN5C(=O)CC(C)C5=O)c(O)ccc4c3C2)NC(=O)CNC1=O
InChI	InChI=1S/C66H101N11O23S2/c1-5-38(2)46-27-43(79)31-70-60(87)41-25-47-45-6-7-52(81)48(36-101-23-22-100-21-20-99-19-18-98-17-16-97-15-14-96-13-12-95-11-10-94-9-8-69-30-42(67)33-77-57(86)24-39(3)65(77)91)59(45)75-64(47)102(93)37-50(72-56(85)32-71-61(46)88)62(89)73-49(29-55(68)84)66(92)76-34-44(80)28-51(76)63(90)74-58(53(82)26-41)40(4)54(83)35-78/h6-7,30,38-41,44,46,49-51,54,58,69,75,78,80-81,83H,5,8-29,31-37,67H2,1-4H3,(H2,68,84)(H,70,87)(H,71,88)(H,72,85)(H,73,89)(H,74,90)/b42-30-/t38-,39?,40-,41+,44+,46-,49-,50?,51-,54-,58-,102?/m0/s1
InChIKey	OBONNMLXQCBMRA-CTEKNEKDSA-N
XLogP	-3.60
TPSA	496.86 Å²
H-Bond Donors	13
H-Bond Acceptors	26
Rotatable Bonds	36
Heavy Atoms	102
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1480.72
LogP ≤ 5	-3.60
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Analyze 2-[(4S,8R,10S,13S,16R,34S)-23-[2-[2-[2-[2-[2-[2-[2-[2-[[(Z)-2-amino-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)prop-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanylmethyl]-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8,22-dihydroxy-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[(4S,8R,10S,13S,16R,34S)-23-[2-[2-[2-[2-[2-[2-[2-[2-[[(Z)-2-amino-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)prop-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanylmethyl]-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8,22-dihydroxy-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-[(4S,8R,10S,13S,16R,34S)-23-[2-[2-[2-[2-[2-[2-[2-[2-[[(Z)-2-amino-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)prop-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanylmethyl]-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8,22-dihydroxy-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 157232842) is 2-[(4S,8R,10S,13S,16R,34S)-23-[2-[2-[2-[2-[2-[2-[2-[2-[[(Z)-2-amino-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)prop-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanylmethyl]-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8,22-dihydroxy-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-[(4S,8R,10S,13S,16R,34S)-23-[2-[2-[2-[2-[2-[2-[2-[2-[[(Z)-2-amino-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)prop-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanylmethyl]-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8,22-dihydroxy-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-[(4S,8R,10S,13S,16R,34S)-23-[2-[2-[2-[2-[2-[2-[2-[2-[[(Z)-2-amino-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)prop-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanylmethyl]-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8,22-dihydroxy-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(CS(=O)c3[nH]c4c(CSCCOCCOCCOCCOCCOCCOCCOCCN/C=C(\N)CN5C(=O)CC(C)C5=O)c(O)ccc4c3C2)NC(=O)CNC1=O.

What is the InChIKey of 2-[(4S,8R,10S,13S,16R,34S)-23-[2-[2-[2-[2-[2-[2-[2-[2-[[(Z)-2-amino-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)prop-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanylmethyl]-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8,22-dihydroxy-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 OBONNMLXQCBMRA-CTEKNEKDSA-N. The full InChI is InChI=1S/C66H101N11O23S2/c1-5-38(2)46-27-43(79)31-70-60(87)41-25-47-45-6-7-52(81)48(36-101-23-22-100-21-20-99-19-18-98-17-16-97-15-14-96-13-12-95-11-10-94-9-8-69-30-42(67)33-77-57(86)24-39(3)65(77)91)59(45)75-64(47)102(93)37-50(72-56(85)32-71-61(46)88)62(89)73-49(29-55(68)84)66(92)76-34-44(80)28-51(76)63(90)74-58(53(82)26-41)40(4)54(83)35-78/h6-7,30,38-41,44,46,49-51,54,58,69,75,78,80-81,83H,5,8-29,31-37,67H2,1-4H3,(H2,68,84)(H,70,87)(H,71,88)(H,72,85)(H,73,89)(H,74,90)/b42-30-/t38-,39?,40-,41+,44+,46-,49-,50?,51-,54-,58-,102?/m0/s1.

What are the key properties of 2-[(4S,8R,10S,13S,16R,34S)-23-[2-[2-[2-[2-[2-[2-[2-[2-[[(Z)-2-amino-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)prop-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanylmethyl]-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8,22-dihydroxy-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-[(4S,8R,10S,13S,16R,34S)-23-[2-[2-[2-[2-[2-[2-[2-[2-[[(Z)-2-amino-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)prop-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanylmethyl]-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8,22-dihydroxy-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 157232842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).