(3S,11R,14S,17S,26S,29S,32S)-6-[[(2S)-2-[[(2R)-3-(acetamidomethylsulfanyl)-2-aminopropanoyl]amino]-4-carboxybutanoyl]amino]-23-(4-aminobutyl)-17-(3-amino-3-oxopropyl)-26-(hydroxymethyl)-14-(2-methylpropyl)-2,5,13,16,19,22,25,28,31-nonaoxo-3,29-di(propan-2-yl)-8,9-dithia-1,4,12,15,18,21,24,27,30-nonazabicyclo[30.3.0]pentatriacontane-11-carboxylic acid

Name: (3S,11R,14S,17S,26S,29S,32S)-6-[[(2S)-2-[[(2R)-3-(acetamidomethylsulfanyl)-2-aminopropanoyl]amino]-4-carboxybutanoyl]amino]-23-(4-aminobutyl)-17-(3-amino-3-oxopropyl)-26-(hydroxymethyl)-14-(2-methylpropyl)-2,5,13,16,19,22,25,28,31-nonaoxo-3,29-di(propan-2-yl)-8,9-dithia-1,4,12,15,18,21,24,27,30-nonazabicyclo[30.3.0]pentatriacontane-11-carboxylic acid — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C54H91N15O18S3 — CID 177404383

IUPAC(3S,11R,14S,17S,26S,29S,32S)-6-[[(2S)-2-[[(2R)-3-(acetamidomethylsulfanyl)-2-aminopropanoyl]amino]-4-carboxybutanoyl]amino]-23-(4-aminobutyl)-17-(3-amino-3-oxopropyl)-26-(hydroxymethyl)-14-(2-methylpropyl)-2,5,13,16,19,22,25,28,31-nonaoxo-3,29-di(propan-2-yl)-8,9-dithia-1,4,12,15,18,21,24,27,30-nonazabicyclo[30.3.0]pentatriacontane-11-carboxylic acid

SMILESCC(=O)NCSC[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)NC1CSSC[C@@H](C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)C(CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC1=O

InChIInChI=1S/C54H91N15O18S3/c1-26(2)19-34-48(80)66-37(54(86)87)24-90-89-23-36(65-47(79)33(14-16-41(74)75)61-44(76)30(56)22-88-25-59-29(7)71)50(82)68-43(28(5)6)53(85)69-18-10-12-38(69)51(83)67-42(27(3)4)52(84)64-35(21-70)49(81)62-31(11-8-9-17-55)45(77)58-20-40(73)60-32(46(78)63-34)13-15-39(57)72/h26-28,30-38,42-43,70H,8-25,55-56H2,1-7H3,(H2,57,72)(H,58,77)(H,59,71)(H,60,73)(H,61,76)(H,62,81)(H,63,78)(H,64,84)(H,65,79)(H,66,80)(H,67,83)(H,68,82)(H,74,75)(H,86,87)/t30-,31?,32-,33-,34-,35-,36?,37-,38-,42-,43-/m0/s1

InChIKeyYICGRGQHTPGTGE-ODPUVWHGSA-N

MW1334.61 g/mol

LogP-5.30

Rot. Bonds24

About (3S,11R,14S,17S,26S,29S,32S)-6-[[(2S)-2-[[(2R)-3-(acetamidomethylsulfanyl)-2-aminopropanoyl]amino]-4-carboxybutanoyl]amino]-23-(4-aminobutyl)-17-(3-amino-3-oxopropyl)-26-(hydroxymethyl)-14-(2-methylpropyl)-2,5,13,16,19,22,25,28,31-nonaoxo-3,29-di(propan-2-yl)-8,9-dithia-1,4,12,15,18,21,24,27,30-nonazabicyclo[30.3.0]pentatriacontane-11-carboxylic acid

(3S,11R,14S,17S,26S,29S,32S)-6-[[(2S)-2-[[(2R)-3-(acetamidomethylsulfanyl)-2-aminopropanoyl]amino]-4-carboxybutanoyl]amino]-23-(4-aminobutyl)-17-(3-amino-3-oxopropyl)-26-(hydroxymethyl)-14-(2-methylpropyl)-2,5,13,16,19,22,25,28,31-nonaoxo-3,29-di(propan-2-yl)-8,9-dithia-1,4,12,15,18,21,24,27,30-nonazabicyclo[30.3.0]pentatriacontane-11-carboxylic acid (PubChem CID 177404383) has the molecular formula C54H91N15O18S3 and a molecular weight of 1334.61 g/mol. Its IUPAC name is (3S,11R,14S,17S,26S,29S,32S)-6-[[(2S)-2-[[(2R)-3-(acetamidomethylsulfanyl)-2-aminopropanoyl]amino]-4-carboxybutanoyl]amino]-23-(4-aminobutyl)-17-(3-amino-3-oxopropyl)-26-(hydroxymethyl)-14-(2-methylpropyl)-2,5,13,16,19,22,25,28,31-nonaoxo-3,29-di(propan-2-yl)-8,9-dithia-1,4,12,15,18,21,24,27,30-nonazabicyclo[30.3.0]pentatriacontane-11-carboxylic acid.

Molecular Properties

Compound Name	(3S,11R,14S,17S,26S,29S,32S)-6-[[(2S)-2-[[(2R)-3-(acetamidomethylsulfanyl)-2-aminopropanoyl]amino]-4-carboxybutanoyl]amino]-23-(4-aminobutyl)-17-(3-amino-3-oxopropyl)-26-(hydroxymethyl)-14-(2-methylpropyl)-2,5,13,16,19,22,25,28,31-nonaoxo-3,29-di(propan-2-yl)-8,9-dithia-1,4,12,15,18,21,24,27,30-nonazabicyclo[30.3.0]pentatriacontane-11-carboxylic acid
PubChem CID	177404383
Molecular Formula	C54H91N15O18S3
Molecular Weight	1334.61 g/mol
Exact Mass	1333.58
IUPAC Name	(3S,11R,14S,17S,26S,29S,32S)-6-[[(2S)-2-[[(2R)-3-(acetamidomethylsulfanyl)-2-aminopropanoyl]amino]-4-carboxybutanoyl]amino]-23-(4-aminobutyl)-17-(3-amino-3-oxopropyl)-26-(hydroxymethyl)-14-(2-methylpropyl)-2,5,13,16,19,22,25,28,31-nonaoxo-3,29-di(propan-2-yl)-8,9-dithia-1,4,12,15,18,21,24,27,30-nonazabicyclo[30.3.0]pentatriacontane-11-carboxylic acid
SMILES	CC(=O)NCSC[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)NC1CSSC[C@@H](C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)C(CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC1=O
InChI	InChI=1S/C54H91N15O18S3/c1-26(2)19-34-48(80)66-37(54(86)87)24-90-89-23-36(65-47(79)33(14-16-41(74)75)61-44(76)30(56)22-88-25-59-29(7)71)50(82)68-43(28(5)6)53(85)69-18-10-12-38(69)51(83)67-42(27(3)4)52(84)64-35(21-70)49(81)62-31(11-8-9-17-55)45(77)58-20-40(73)60-32(46(78)63-34)13-15-39(57)72/h26-28,30-38,42-43,70H,8-25,55-56H2,1-7H3,(H2,57,72)(H,58,77)(H,59,71)(H,60,73)(H,61,76)(H,62,81)(H,63,78)(H,64,84)(H,65,79)(H,66,80)(H,67,83)(H,68,82)(H,74,75)(H,86,87)/t30-,31?,32-,33-,34-,35-,36?,37-,38-,42-,43-/m0/s1
InChIKey	YICGRGQHTPGTGE-ODPUVWHGSA-N
XLogP	-5.30
TPSA	530.37 Å²
H-Bond Donors	17
H-Bond Acceptors	21
Rotatable Bonds	24
Heavy Atoms	90
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1334.61
LogP ≤ 5	-5.30
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (3S,11R,14S,17S,26S,29S,32S)-6-[[(2S)-2-[[(2R)-3-(acetamidomethylsulfanyl)-2-aminopropanoyl]amino]-4-carboxybutanoyl]amino]-23-(4-aminobutyl)-17-(3-amino-3-oxopropyl)-26-(hydroxymethyl)-14-(2-methylpropyl)-2,5,13,16,19,22,25,28,31-nonaoxo-3,29-di(propan-2-yl)-8,9-dithia-1,4,12,15,18,21,24,27,30-nonazabicyclo[30.3.0]pentatriacontane-11-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,11R,14S,17S,26S,29S,32S)-6-[[(2S)-2-[[(2R)-3-(acetamidomethylsulfanyl)-2-aminopropanoyl]amino]-4-carboxybutanoyl]amino]-23-(4-aminobutyl)-17-(3-amino-3-oxopropyl)-26-(hydroxymethyl)-14-(2-methylpropyl)-2,5,13,16,19,22,25,28,31-nonaoxo-3,29-di(propan-2-yl)-8,9-dithia-1,4,12,15,18,21,24,27,30-nonazabicyclo[30.3.0]pentatriacontane-11-carboxylic acid?

The IUPAC name of (3S,11R,14S,17S,26S,29S,32S)-6-[[(2S)-2-[[(2R)-3-(acetamidomethylsulfanyl)-2-aminopropanoyl]amino]-4-carboxybutanoyl]amino]-23-(4-aminobutyl)-17-(3-amino-3-oxopropyl)-26-(hydroxymethyl)-14-(2-methylpropyl)-2,5,13,16,19,22,25,28,31-nonaoxo-3,29-di(propan-2-yl)-8,9-dithia-1,4,12,15,18,21,24,27,30-nonazabicyclo[30.3.0]pentatriacontane-11-carboxylic acid (CID 177404383) is (3S,11R,14S,17S,26S,29S,32S)-6-[[(2S)-2-[[(2R)-3-(acetamidomethylsulfanyl)-2-aminopropanoyl]amino]-4-carboxybutanoyl]amino]-23-(4-aminobutyl)-17-(3-amino-3-oxopropyl)-26-(hydroxymethyl)-14-(2-methylpropyl)-2,5,13,16,19,22,25,28,31-nonaoxo-3,29-di(propan-2-yl)-8,9-dithia-1,4,12,15,18,21,24,27,30-nonazabicyclo[30.3.0]pentatriacontane-11-carboxylic acid.

What is the SMILES notation for (3S,11R,14S,17S,26S,29S,32S)-6-[[(2S)-2-[[(2R)-3-(acetamidomethylsulfanyl)-2-aminopropanoyl]amino]-4-carboxybutanoyl]amino]-23-(4-aminobutyl)-17-(3-amino-3-oxopropyl)-26-(hydroxymethyl)-14-(2-methylpropyl)-2,5,13,16,19,22,25,28,31-nonaoxo-3,29-di(propan-2-yl)-8,9-dithia-1,4,12,15,18,21,24,27,30-nonazabicyclo[30.3.0]pentatriacontane-11-carboxylic acid?

The canonical SMILES for (3S,11R,14S,17S,26S,29S,32S)-6-[[(2S)-2-[[(2R)-3-(acetamidomethylsulfanyl)-2-aminopropanoyl]amino]-4-carboxybutanoyl]amino]-23-(4-aminobutyl)-17-(3-amino-3-oxopropyl)-26-(hydroxymethyl)-14-(2-methylpropyl)-2,5,13,16,19,22,25,28,31-nonaoxo-3,29-di(propan-2-yl)-8,9-dithia-1,4,12,15,18,21,24,27,30-nonazabicyclo[30.3.0]pentatriacontane-11-carboxylic acid is CC(=O)NCSC[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)NC1CSSC[C@@H](C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)C(CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC1=O.

What is the InChIKey of (3S,11R,14S,17S,26S,29S,32S)-6-[[(2S)-2-[[(2R)-3-(acetamidomethylsulfanyl)-2-aminopropanoyl]amino]-4-carboxybutanoyl]amino]-23-(4-aminobutyl)-17-(3-amino-3-oxopropyl)-26-(hydroxymethyl)-14-(2-methylpropyl)-2,5,13,16,19,22,25,28,31-nonaoxo-3,29-di(propan-2-yl)-8,9-dithia-1,4,12,15,18,21,24,27,30-nonazabicyclo[30.3.0]pentatriacontane-11-carboxylic acid?

The InChIKey is YICGRGQHTPGTGE-ODPUVWHGSA-N. The full InChI is InChI=1S/C54H91N15O18S3/c1-26(2)19-34-48(80)66-37(54(86)87)24-90-89-23-36(65-47(79)33(14-16-41(74)75)61-44(76)30(56)22-88-25-59-29(7)71)50(82)68-43(28(5)6)53(85)69-18-10-12-38(69)51(83)67-42(27(3)4)52(84)64-35(21-70)49(81)62-31(11-8-9-17-55)45(77)58-20-40(73)60-32(46(78)63-34)13-15-39(57)72/h26-28,30-38,42-43,70H,8-25,55-56H2,1-7H3,(H2,57,72)(H,58,77)(H,59,71)(H,60,73)(H,61,76)(H,62,81)(H,63,78)(H,64,84)(H,65,79)(H,66,80)(H,67,83)(H,68,82)(H,74,75)(H,86,87)/t30-,31?,32-,33-,34-,35-,36?,37-,38-,42-,43-/m0/s1.

What are the key properties of (3S,11R,14S,17S,26S,29S,32S)-6-[[(2S)-2-[[(2R)-3-(acetamidomethylsulfanyl)-2-aminopropanoyl]amino]-4-carboxybutanoyl]amino]-23-(4-aminobutyl)-17-(3-amino-3-oxopropyl)-26-(hydroxymethyl)-14-(2-methylpropyl)-2,5,13,16,19,22,25,28,31-nonaoxo-3,29-di(propan-2-yl)-8,9-dithia-1,4,12,15,18,21,24,27,30-nonazabicyclo[30.3.0]pentatriacontane-11-carboxylic acid?

Where does this data come from?

All data for (3S,11R,14S,17S,26S,29S,32S)-6-[[(2S)-2-[[(2R)-3-(acetamidomethylsulfanyl)-2-aminopropanoyl]amino]-4-carboxybutanoyl]amino]-23-(4-aminobutyl)-17-(3-amino-3-oxopropyl)-26-(hydroxymethyl)-14-(2-methylpropyl)-2,5,13,16,19,22,25,28,31-nonaoxo-3,29-di(propan-2-yl)-8,9-dithia-1,4,12,15,18,21,24,27,30-nonazabicyclo[30.3.0]pentatriacontane-11-carboxylic acid is sourced from PubChem (CID 177404383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).