(4S,5S)-6-[2-[3-[[(2S)-3-amino-2-(2,5-dioxopyrrol-1-yl)propanoyl]amino]propanoylamino]-4-[[2-[(5S)-14-butyl-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-16-yl]acetyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid — IUPAC name, SMILES, InChIKey & properties

Name: (4S,5S)-6-[2-[3-[[(2S)-3-amino-2-(2,5-dioxopyrrol-1-yl)propanoyl]amino]propanoylamino]-4-[[2-[(5S)-14-butyl-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-16-yl]acetyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (4S,5S)-6-[2-[3-[[(2S)-3-amino-2-(2,5-dioxopyrrol-1-yl)propanoyl]amino]propanoylamino]-4-[[2-[(5S)-14-butyl-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-16-yl]acetyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

(4S,5S)-6-[2-[3-[[(2S)-3-amino-2-(2,5-dioxopyrrol-1-yl)propanoyl]amino]propanoylamino]-4-[[2-[(5S)-14-butyl-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-16-yl]acetyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 162186885) has the molecular formula C50H52N6O19 and a molecular weight of 1040.99 g/mol. Its IUPAC name is (4S,5S)-6-[2-[3-[[(2S)-3-amino-2-(2,5-dioxopyrrol-1-yl)propanoyl]amino]propanoylamino]-4-[[2-[(5S)-14-butyl-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-16-yl]acetyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name	(4S,5S)-6-[2-[3-[[(2S)-3-amino-2-(2,5-dioxopyrrol-1-yl)propanoyl]amino]propanoylamino]-4-[[2-[(5S)-14-butyl-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-16-yl]acetyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID	162186885
Molecular Formula	C50H52N6O19
Molecular Weight	1040.99 g/mol
Exact Mass	1040.33
IUPAC Name	(4S,5S)-6-[2-[3-[[(2S)-3-amino-2-(2,5-dioxopyrrol-1-yl)propanoyl]amino]propanoylamino]-4-[[2-[(5S)-14-butyl-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-16-yl]acetyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES	CCCCc1c2c(nc3cc4c(c(CC(=O)OCc5ccc(OC6OC(C(=O)O)C(O)[C@H](O)[C@@H]6O)c(NC(=O)CCNC(=O)C(CN)N6C(=O)C=CC6=O)c5)c13)OCO4)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC
InChI	InChI=1S/C50H52N6O19/c1-3-5-6-23-25-18-55-30(15-27-26(46(55)65)20-71-49(68)50(27,69)4-2)39(25)54-29-16-33-43(73-21-72-33)24(38(23)29)14-37(60)70-19-22-7-8-32(74-48-42(63)40(61)41(62)44(75-48)47(66)67)28(13-22)53-34(57)11-12-52-45(64)31(17-51)56-35(58)9-10-36(56)59/h7-10,13,15-16,31,40-42,44,48,61-63,69H,3-6,11-12,14,17-21,51H2,1-2H3,(H,52,64)(H,53,57)(H,66,67)/t31?,40-,41?,42-,44?,48?,50-/m0/s1
InChIKey	ZPTQPWBKTMXTKC-LDPPDZDVSA-N
XLogP	-0.60
TPSA	364.23 Å²
H-Bond Donors	8
H-Bond Acceptors	21
Rotatable Bonds	18
Heavy Atoms	75
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1040.99
LogP ≤ 5	-0.60
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Analyze (4S,5S)-6-[2-[3-[[(2S)-3-amino-2-(2,5-dioxopyrrol-1-yl)propanoyl]amino]propanoylamino]-4-[[2-[(5S)-14-butyl-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-16-yl]acetyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,5S)-6-[2-[3-[[(2S)-3-amino-2-(2,5-dioxopyrrol-1-yl)propanoyl]amino]propanoylamino]-4-[[2-[(5S)-14-butyl-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-16-yl]acetyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of (4S,5S)-6-[2-[3-[[(2S)-3-amino-2-(2,5-dioxopyrrol-1-yl)propanoyl]amino]propanoylamino]-4-[[2-[(5S)-14-butyl-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-16-yl]acetyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 162186885) is (4S,5S)-6-[2-[3-[[(2S)-3-amino-2-(2,5-dioxopyrrol-1-yl)propanoyl]amino]propanoylamino]-4-[[2-[(5S)-14-butyl-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-16-yl]acetyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (4S,5S)-6-[2-[3-[[(2S)-3-amino-2-(2,5-dioxopyrrol-1-yl)propanoyl]amino]propanoylamino]-4-[[2-[(5S)-14-butyl-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-16-yl]acetyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for (4S,5S)-6-[2-[3-[[(2S)-3-amino-2-(2,5-dioxopyrrol-1-yl)propanoyl]amino]propanoylamino]-4-[[2-[(5S)-14-butyl-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-16-yl]acetyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is CCCCc1c2c(nc3cc4c(c(CC(=O)OCc5ccc(OC6OC(C(=O)O)C(O)[C@H](O)[C@@H]6O)c(NC(=O)CCNC(=O)C(CN)N6C(=O)C=CC6=O)c5)c13)OCO4)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC.

What is the InChIKey of (4S,5S)-6-[2-[3-[[(2S)-3-amino-2-(2,5-dioxopyrrol-1-yl)propanoyl]amino]propanoylamino]-4-[[2-[(5S)-14-butyl-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-16-yl]acetyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is ZPTQPWBKTMXTKC-LDPPDZDVSA-N. The full InChI is InChI=1S/C50H52N6O19/c1-3-5-6-23-25-18-55-30(15-27-26(46(55)65)20-71-49(68)50(27,69)4-2)39(25)54-29-16-33-43(73-21-72-33)24(38(23)29)14-37(60)70-19-22-7-8-32(74-48-42(63)40(61)41(62)44(75-48)47(66)67)28(13-22)53-34(57)11-12-52-45(64)31(17-51)56-35(58)9-10-36(56)59/h7-10,13,15-16,31,40-42,44,48,61-63,69H,3-6,11-12,14,17-21,51H2,1-2H3,(H,52,64)(H,53,57)(H,66,67)/t31?,40-,41?,42-,44?,48?,50-/m0/s1.

What are the key properties of (4S,5S)-6-[2-[3-[[(2S)-3-amino-2-(2,5-dioxopyrrol-1-yl)propanoyl]amino]propanoylamino]-4-[[2-[(5S)-14-butyl-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-16-yl]acetyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

Where does this data come from?

All data for (4S,5S)-6-[2-[3-[[(2S)-3-amino-2-(2,5-dioxopyrrol-1-yl)propanoyl]amino]propanoylamino]-4-[[2-[(5S)-14-butyl-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-16-yl]acetyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 162186885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).