(2S,3S,4R,5R,6S)-6-[2-[5-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-[[4-[2-[4-[4-[(1R)-1-carboxy-2-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]ethoxy]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-5-yl]-2-chloro-3-methylphenoxy]ethyl]-1-methylpiperazin-1-ium-1-yl]methyl]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid — IUPAC name, SMILES, InChIKey & properties

Name: (2S,3S,4R,5R,6S)-6-[2-[5-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-[[4-[2-[4-[4-[(1R)-1-carboxy-2-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]ethoxy]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-5-yl]-2-chloro-3-methylphenoxy]ethyl]-1-methylpiperazin-1-ium-1-yl]methyl]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (2S,3S,4R,5R,6S)-6-[2-[5-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-[[4-[2-[4-[4-[(1R)-1-carboxy-2-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]ethoxy]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-5-yl]-2-chloro-3-methylphenoxy]ethyl]-1-methylpiperazin-1-ium-1-yl]methyl]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4R,5R,6S)-6-[2-[5-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-[[4-[2-[4-[4-[(1R)-1-carboxy-2-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]ethoxy]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-5-yl]-2-chloro-3-methylphenoxy]ethyl]-1-methylpiperazin-1-ium-1-yl]methyl]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 155320315) has the molecular formula C82H93ClFN12O19S+ and a molecular weight of 1637.23 g/mol. Its IUPAC name is (2S,3S,4R,5R,6S)-6-[2-[5-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-[[4-[2-[4-[4-[(1R)-1-carboxy-2-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]ethoxy]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-5-yl]-2-chloro-3-methylphenoxy]ethyl]-1-methylpiperazin-1-ium-1-yl]methyl]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name	(2S,3S,4R,5R,6S)-6-[2-[5-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-[[4-[2-[4-[4-[(1R)-1-carboxy-2-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]ethoxy]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-5-yl]-2-chloro-3-methylphenoxy]ethyl]-1-methylpiperazin-1-ium-1-yl]methyl]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID	155320315
Molecular Formula	C82H93ClFN12O19S+
Molecular Weight	1637.23 g/mol
Exact Mass	1635.61
IUPAC Name	(2S,3S,4R,5R,6S)-6-[2-[5-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-[[4-[2-[4-[4-[(1R)-1-carboxy-2-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]ethoxy]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-5-yl]-2-chloro-3-methylphenoxy]ethyl]-1-methylpiperazin-1-ium-1-yl]methyl]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES	COc1ccccc1-c1nccc(COc2ccccc2C[C@@H](Oc2ncnc3sc(-c4ccc(F)cc4)c(-c4ccc(OCCN5CC[N+](C)(Cc6ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCOCCN7C(=O)C=CC7=O)C(C)C)cc6CC[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)CC5)c(Cl)c4C)c23)C(=O)O)n1
InChI	InChI=1S/C82H92ClFN12O19S/c1-46(2)69(93-63(97)29-38-111-39-35-95-64(98)26-27-65(95)99)77(104)92-57(13-10-30-87-82(85)109)76(103)91-53-22-18-51(49(41-53)19-24-61-70(100)71(101)72(102)73(114-61)81(107)108)43-96(4)36-32-94(33-37-96)34-40-112-60-25-23-55(47(3)68(60)83)66-67-78(88-45-89-79(67)116-74(66)48-16-20-52(84)21-17-48)115-62(80(105)106)42-50-11-6-8-14-58(50)113-44-54-28-31-86-75(90-54)56-12-7-9-15-59(56)110-5/h6-9,11-12,14-18,20-23,25-28,31,41,45-46,57,61-62,69-73,100-102H,10,13,19,24,29-30,32-40,42-44H2,1-5H3,(H7-,85,87,91,92,93,97,103,104,105,106,107,108,109)/p+1/t57-,61-,62+,69-,70-,71+,72-,73-/m0/s1
InChIKey	AIJLQHXBQXLPID-HLHKLOQISA-O
XLogP	6.80
TPSA	425.27 Å²
H-Bond Donors	10
H-Bond Acceptors	23
Rotatable Bonds	38
Heavy Atoms	116
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1637.23
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (2S,3S,4R,5R,6S)-6-[2-[5-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-[[4-[2-[4-[4-[(1R)-1-carboxy-2-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]ethoxy]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-5-yl]-2-chloro-3-methylphenoxy]ethyl]-1-methylpiperazin-1-ium-1-yl]methyl]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R,6S)-6-[2-[5-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-[[4-[2-[4-[4-[(1R)-1-carboxy-2-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]ethoxy]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-5-yl]-2-chloro-3-methylphenoxy]ethyl]-1-methylpiperazin-1-ium-1-yl]methyl]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of (2S,3S,4R,5R,6S)-6-[2-[5-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-[[4-[2-[4-[4-[(1R)-1-carboxy-2-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]ethoxy]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-5-yl]-2-chloro-3-methylphenoxy]ethyl]-1-methylpiperazin-1-ium-1-yl]methyl]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 155320315) is (2S,3S,4R,5R,6S)-6-[2-[5-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-[[4-[2-[4-[4-[(1R)-1-carboxy-2-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]ethoxy]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-5-yl]-2-chloro-3-methylphenoxy]ethyl]-1-methylpiperazin-1-ium-1-yl]methyl]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (2S,3S,4R,5R,6S)-6-[2-[5-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-[[4-[2-[4-[4-[(1R)-1-carboxy-2-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]ethoxy]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-5-yl]-2-chloro-3-methylphenoxy]ethyl]-1-methylpiperazin-1-ium-1-yl]methyl]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for (2S,3S,4R,5R,6S)-6-[2-[5-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-[[4-[2-[4-[4-[(1R)-1-carboxy-2-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]ethoxy]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-5-yl]-2-chloro-3-methylphenoxy]ethyl]-1-methylpiperazin-1-ium-1-yl]methyl]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid is COc1ccccc1-c1nccc(COc2ccccc2C[C@@H](Oc2ncnc3sc(-c4ccc(F)cc4)c(-c4ccc(OCCN5CC[N+](C)(Cc6ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCOCCN7C(=O)C=CC7=O)C(C)C)cc6CC[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)CC5)c(Cl)c4C)c23)C(=O)O)n1.

What is the InChIKey of (2S,3S,4R,5R,6S)-6-[2-[5-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-[[4-[2-[4-[4-[(1R)-1-carboxy-2-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]ethoxy]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-5-yl]-2-chloro-3-methylphenoxy]ethyl]-1-methylpiperazin-1-ium-1-yl]methyl]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is AIJLQHXBQXLPID-HLHKLOQISA-O. The full InChI is InChI=1S/C82H92ClFN12O19S/c1-46(2)69(93-63(97)29-38-111-39-35-95-64(98)26-27-65(95)99)77(104)92-57(13-10-30-87-82(85)109)76(103)91-53-22-18-51(49(41-53)19-24-61-70(100)71(101)72(102)73(114-61)81(107)108)43-96(4)36-32-94(33-37-96)34-40-112-60-25-23-55(47(3)68(60)83)66-67-78(88-45-89-79(67)116-74(66)48-16-20-52(84)21-17-48)115-62(80(105)106)42-50-11-6-8-14-58(50)113-44-54-28-31-86-75(90-54)56-12-7-9-15-59(56)110-5/h6-9,11-12,14-18,20-23,25-28,31,41,45-46,57,61-62,69-73,100-102H,10,13,19,24,29-30,32-40,42-44H2,1-5H3,(H7-,85,87,91,92,93,97,103,104,105,106,107,108,109)/p+1/t57-,61-,62+,69-,70-,71+,72-,73-/m0/s1.

What are the key properties of (2S,3S,4R,5R,6S)-6-[2-[5-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-[[4-[2-[4-[4-[(1R)-1-carboxy-2-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]ethoxy]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-5-yl]-2-chloro-3-methylphenoxy]ethyl]-1-methylpiperazin-1-ium-1-yl]methyl]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid?

Where does this data come from?

All data for (2S,3S,4R,5R,6S)-6-[2-[5-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-[[4-[2-[4-[4-[(1R)-1-carboxy-2-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]ethoxy]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-5-yl]-2-chloro-3-methylphenoxy]ethyl]-1-methylpiperazin-1-ium-1-yl]methyl]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 155320315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).