(2R)-2-[3-[[(5S,12S)-5,12-diamino-13-[[(5R,8R)-12-[[(2S)-2-amino-6-[[(2S,11S)-2-amino-11-carboxy-11-(13-carboxytridecanoylamino)-8-oxoundecanoyl]amino]hexanoyl]amino]-5-(3-amino-3-methyl-2-oxobutyl)-8-carboxy-6-oxododecyl]amino]-6,13-dioxotridecyl]amino]-3-oxopropyl]-4-oxoheptadecanedioic acid

C83H148N10O20 — CID 160793848

IUPAC(2R)-2-[3-[[(5S,12S)-5,12-diamino-13-[[(5R,8R)-12-[[(2S)-2-amino-6-[[(2S,11S)-2-amino-11-carboxy-11-(13-carboxytridecanoylamino)-8-oxoundecanoyl]amino]hexanoyl]amino]-5-(3-amino-3-methyl-2-oxobutyl)-8-carboxy-6-oxododecyl]amino]-6,13-dioxotridecyl]amino]-3-oxopropyl]-4-oxoheptadecanedioic acid
SMILESCC(C)(N)C(=O)C[C@@H](CCCCNC(=O)[C@@H](N)CCCCCC(=O)[C@@H](N)CCCCNC(=O)CC[C@H](CC(=O)CCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)C[C@@H](CCCCNC(=O)[C@@H](N)CCCCNC(=O)[C@@H](N)CCCCCC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C83H148N10O20/c1-83(2,88)72(98)59-60(37-29-33-54-90-77(105)67(86)43-24-20-25-45-70(96)65(84)41-31-35-53-89-73(99)52-49-62(81(110)111)57-64(95)40-21-15-11-7-3-5-9-13-17-27-47-75(101)102)71(97)58-61(80(108)109)38-30-34-55-91-79(107)68(87)44-32-36-56-92-78(106)66(85)42-23-19-22-39-63(94)50-51-69(82(112)113)93-74(100)46-26-16-12-8-4-6-10-14-18-28-48-76(103)104/h60-62,65-69H,3-59,84-88H2,1-2H3,(H,89,99)(H,90,105)(H,91,107)(H,92,106)(H,93,100)(H,101,102)(H,103,104)(H,108,109)(H,110,111)(H,112,113)/t60-,61-,62-,65+,66+,67+,68+,69+/m1/s1
InChIKeyNHDCKEOPQWAJTB-MNAGICSHSA-N
MW1606.15 g/mol
LogP9.77
Rot. Bonds80

About (2R)-2-[3-[[(5S,12S)-5,12-diamino-13-[[(5R,8R)-12-[[(2S)-2-amino-6-[[(2S,11S)-2-amino-11-carboxy-11-(13-carboxytridecanoylamino)-8-oxoundecanoyl]amino]hexanoyl]amino]-5-(3-amino-3-methyl-2-oxobutyl)-8-carboxy-6-oxododecyl]amino]-6,13-dioxotridecyl]amino]-3-oxopropyl]-4-oxoheptadecanedioic acid

(2R)-2-[3-[[(5S,12S)-5,12-diamino-13-[[(5R,8R)-12-[[(2S)-2-amino-6-[[(2S,11S)-2-amino-11-carboxy-11-(13-carboxytridecanoylamino)-8-oxoundecanoyl]amino]hexanoyl]amino]-5-(3-amino-3-methyl-2-oxobutyl)-8-carboxy-6-oxododecyl]amino]-6,13-dioxotridecyl]amino]-3-oxopropyl]-4-oxoheptadecanedioic acid (PubChem CID 160793848) has the molecular formula C83H148N10O20 and a molecular weight of 1606.15 g/mol. Its IUPAC name is (2R)-2-[3-[[(5S,12S)-5,12-diamino-13-[[(5R,8R)-12-[[(2S)-2-amino-6-[[(2S,11S)-2-amino-11-carboxy-11-(13-carboxytridecanoylamino)-8-oxoundecanoyl]amino]hexanoyl]amino]-5-(3-amino-3-methyl-2-oxobutyl)-8-carboxy-6-oxododecyl]amino]-6,13-dioxotridecyl]amino]-3-oxopropyl]-4-oxoheptadecanedioic acid.

Molecular Properties

Compound Name(2R)-2-[3-[[(5S,12S)-5,12-diamino-13-[[(5R,8R)-12-[[(2S)-2-amino-6-[[(2S,11S)-2-amino-11-carboxy-11-(13-carboxytridecanoylamino)-8-oxoundecanoyl]amino]hexanoyl]amino]-5-(3-amino-3-methyl-2-oxobutyl)-8-carboxy-6-oxododecyl]amino]-6,13-dioxotridecyl]amino]-3-oxopropyl]-4-oxoheptadecanedioic acid
PubChem CID160793848
Molecular FormulaC83H148N10O20
Molecular Weight1606.15 g/mol
Exact Mass1605.09
IUPAC Name(2R)-2-[3-[[(5S,12S)-5,12-diamino-13-[[(5R,8R)-12-[[(2S)-2-amino-6-[[(2S,11S)-2-amino-11-carboxy-11-(13-carboxytridecanoylamino)-8-oxoundecanoyl]amino]hexanoyl]amino]-5-(3-amino-3-methyl-2-oxobutyl)-8-carboxy-6-oxododecyl]amino]-6,13-dioxotridecyl]amino]-3-oxopropyl]-4-oxoheptadecanedioic acid
SMILESCC(C)(N)C(=O)C[C@@H](CCCCNC(=O)[C@@H](N)CCCCCC(=O)[C@@H](N)CCCCNC(=O)CC[C@H](CC(=O)CCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)C[C@@H](CCCCNC(=O)[C@@H](N)CCCCNC(=O)[C@@H](N)CCCCCC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C83H148N10O20/c1-83(2,88)72(98)59-60(37-29-33-54-90-77(105)67(86)43-24-20-25-45-70(96)65(84)41-31-35-53-89-73(99)52-49-62(81(110)111)57-64(95)40-21-15-11-7-3-5-9-13-17-27-47-75(101)102)71(97)58-61(80(108)109)38-30-34-55-91-79(107)68(87)44-32-36-56-92-78(106)66(85)42-23-19-22-39-63(94)50-51-69(82(112)113)93-74(100)46-26-16-12-8-4-6-10-14-18-28-48-76(103)104/h60-62,65-69H,3-59,84-88H2,1-2H3,(H,89,99)(H,90,105)(H,91,107)(H,92,106)(H,93,100)(H,101,102)(H,103,104)(H,108,109)(H,110,111)(H,112,113)/t60-,61-,62-,65+,66+,67+,68+,69+/m1/s1
InChIKeyNHDCKEOPQWAJTB-MNAGICSHSA-N
XLogP9.77
TPSA547.45 Ų
H-Bond Donors15
H-Bond Acceptors20
Rotatable Bonds80
Heavy Atoms113
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001606.15
LogP ≤ 59.77
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze (2R)-2-[3-[[(5S,12S)-5,12-diamino-13-[[(5R,8R)-12-[[(2S)-2-amino-6-[[(2S,11S)-2-amino-11-carboxy-11-(13-carboxytridecanoylamino)-8-oxoundecanoyl]amino]hexanoyl]amino]-5-(3-amino-3-methyl-2-oxobutyl)-8-carboxy-6-oxododecyl]amino]-6,13-dioxotridecyl]amino]-3-oxopropyl]-4-oxoheptadecanedioic acid with MolForge

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Launch Full Analysis

Related Compounds

(2R,7S)-2-[3-[[(5S)-6-[[(5R,8R)-8-acetyl-12-[[(2S,11S)-2-amino-11-carboxy-11-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[10-(4-carboxyphenoxy)decanoylamino]butanoyl]amino]butanoyl]amino]-8-oxoundecanoyl]amino]-5-(3-amino-3-methyl-2-oxobutyl)-6-oxododecyl]amino]-5-amino-6-oxohexyl]amino]-3-oxopropyl]-7-[[(4S)-4-carboxy-4-[10-(4-carboxyphenoxy)decanoylamino]butanoyl]amino]-4-oxooctanedioic acid
CID 161151191
(2R,7S)-2-[3-[[(5S)-6-[[(5R)-5-acetyl-7-oxooctyl]amino]-5-amino-6-oxohexyl]amino]-3-oxopropyl]-7-(17-carboxyheptadecanoylamino)-4-oxooctanedioic acid
CID 160685418
(2R)-2-[(9S)-9-amino-3,10-dioxotetradecyl]-4-oxoheptadecanedioic acid;(3S)-3-aminohexan-2-one;14-[[(1S)-4-[[(5S)-5-amino-6-[[(5S)-5-methyl-6-oxoheptyl]amino]-6-oxohexyl]amino]-1-carboxy-4-oxobutyl]amino]-14-oxotetradecanoic acid;methane
CID 159072990
(2R,5R)-8-amino-5-[4-[[2-[2-[5-[2-[2-[[(4S)-4-carboxy-4-(13-carboxytridecanoylamino)butanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]butyl]-2-[4-[[2-[2-[2-[[2-[2-[(7S)-7-carboxy-7-(13-carboxytridecanoylamino)-4-oxoheptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]butyl]-8-methyl-4,7-dioxononanoic acid
CID 162259040
(2R)-2-[3-[[(5S)-5-amino-6-[[(5S)-5-amino-6-oxoheptyl]amino]-6-oxohexyl]amino]-3-oxopropyl]-4-oxononadecanedioic acid;16-[[(1S,10S)-10-amino-1-carboxy-4,11-dioxo-11-(propylamino)undecyl]amino]-16-oxohexadecanoic acid;3,3-dimethylbutan-2-one;(3S)-3-methylhexan-2-one
CID 158855919
(2R)-2-[3-[2-[2-[(8S)-9-[[(5S,8R)-8-acetyl-12-[[(2S)-2-amino-9-[2-[2-[[4-carboxy-4-(13-carboxytridecanoylamino)butanoyl]amino]ethoxy]ethoxy]-8-oxononanoyl]amino]-5-methyl-6-oxododecyl]amino]-8-amino-2,9-dioxononoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxoheptadecanedioic acid
CID 161153997
(2R)-2-[3-[[(5S,12S)-5,12-diamino-6,13-dioxotetradecyl]amino]-3-oxopropyl]-4-oxohenicosanedioic acid
CID 165024771
(2R,7S)-7-[[(4S)-4-[[(4S)-4-acetamido-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-2-[3-[[(5S)-5-amino-6-[[(5S)-5-ethyl-6-oxooctyl]amino]-6-oxohexyl]amino]-3-oxopropyl]-4-oxooctanedioic acid
CID 159829313
(2R,7S)-2-[3-[[(1S)-1-carboxy-4-[[(5S)-5-methyl-6-oxoheptyl]amino]-4-oxobutyl]amino]-3-oxopropyl]-7-(15-carboxypentadecanoylamino)-4-oxooctanedioic acid;molecular hydrogen
CID 159728248
16-[[(1S)-4-[[(5S)-5-amino-6-[[(5S)-5-amino-6-[[(5S)-5-carboxy-5-(sulfanylamino)pentyl]amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-1-carboxy-4-oxobutyl]amino]-16-oxohexadecanoic acid
CID 167032951
(2R,7S)-2-[3-[[(1S)-1-carboxy-4-[[(5S)-5-carboxyhexyl]amino]-4-oxobutyl]amino]-3-oxopropyl]-7-(17-carboxyheptadecanoylamino)-4-oxooctanedioic acid;tris((methyldisulfanyl)methane)
CID 161446209
16-[[(1S,10S)-10-amino-11-[[(5S)-5-amino-6-[[(5S)-5-amino-6-oxoheptyl]amino]-6-oxohexyl]amino]-1-carboxy-4,11-dioxoundecyl]amino]-16-oxohexadecanoic acid;16-[[(1S,10S)-10-amino-11-[[(5S)-5-amino-6-[[(5S)-5-methyl-6-oxoheptyl]amino]-6-oxohexyl]amino]-1-carboxy-4,11-dioxoundecyl]amino]-16-oxohexadecanoic acid;3,3-dimethylbutan-2-one
CID 159730298

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-[[(5S,12S)-5,12-diamino-13-[[(5R,8R)-12-[[(2S)-2-amino-6-[[(2S,11S)-2-amino-11-carboxy-11-(13-carboxytridecanoylamino)-8-oxoundecanoyl]amino]hexanoyl]amino]-5-(3-amino-3-methyl-2-oxobutyl)-8-carboxy-6-oxododecyl]amino]-6,13-dioxotridecyl]amino]-3-oxopropyl]-4-oxoheptadecanedioic acid?
The IUPAC name of (2R)-2-[3-[[(5S,12S)-5,12-diamino-13-[[(5R,8R)-12-[[(2S)-2-amino-6-[[(2S,11S)-2-amino-11-carboxy-11-(13-carboxytridecanoylamino)-8-oxoundecanoyl]amino]hexanoyl]amino]-5-(3-amino-3-methyl-2-oxobutyl)-8-carboxy-6-oxododecyl]amino]-6,13-dioxotridecyl]amino]-3-oxopropyl]-4-oxoheptadecanedioic acid (CID 160793848) is (2R)-2-[3-[[(5S,12S)-5,12-diamino-13-[[(5R,8R)-12-[[(2S)-2-amino-6-[[(2S,11S)-2-amino-11-carboxy-11-(13-carboxytridecanoylamino)-8-oxoundecanoyl]amino]hexanoyl]amino]-5-(3-amino-3-methyl-2-oxobutyl)-8-carboxy-6-oxododecyl]amino]-6,13-dioxotridecyl]amino]-3-oxopropyl]-4-oxoheptadecanedioic acid.
What is the SMILES notation for (2R)-2-[3-[[(5S,12S)-5,12-diamino-13-[[(5R,8R)-12-[[(2S)-2-amino-6-[[(2S,11S)-2-amino-11-carboxy-11-(13-carboxytridecanoylamino)-8-oxoundecanoyl]amino]hexanoyl]amino]-5-(3-amino-3-methyl-2-oxobutyl)-8-carboxy-6-oxododecyl]amino]-6,13-dioxotridecyl]amino]-3-oxopropyl]-4-oxoheptadecanedioic acid?
The canonical SMILES for (2R)-2-[3-[[(5S,12S)-5,12-diamino-13-[[(5R,8R)-12-[[(2S)-2-amino-6-[[(2S,11S)-2-amino-11-carboxy-11-(13-carboxytridecanoylamino)-8-oxoundecanoyl]amino]hexanoyl]amino]-5-(3-amino-3-methyl-2-oxobutyl)-8-carboxy-6-oxododecyl]amino]-6,13-dioxotridecyl]amino]-3-oxopropyl]-4-oxoheptadecanedioic acid is CC(C)(N)C(=O)C[C@@H](CCCCNC(=O)[C@@H](N)CCCCCC(=O)[C@@H](N)CCCCNC(=O)CC[C@H](CC(=O)CCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)C[C@@H](CCCCNC(=O)[C@@H](N)CCCCNC(=O)[C@@H](N)CCCCCC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O.
What is the InChIKey of (2R)-2-[3-[[(5S,12S)-5,12-diamino-13-[[(5R,8R)-12-[[(2S)-2-amino-6-[[(2S,11S)-2-amino-11-carboxy-11-(13-carboxytridecanoylamino)-8-oxoundecanoyl]amino]hexanoyl]amino]-5-(3-amino-3-methyl-2-oxobutyl)-8-carboxy-6-oxododecyl]amino]-6,13-dioxotridecyl]amino]-3-oxopropyl]-4-oxoheptadecanedioic acid?
The InChIKey is NHDCKEOPQWAJTB-MNAGICSHSA-N. The full InChI is InChI=1S/C83H148N10O20/c1-83(2,88)72(98)59-60(37-29-33-54-90-77(105)67(86)43-24-20-25-45-70(96)65(84)41-31-35-53-89-73(99)52-49-62(81(110)111)57-64(95)40-21-15-11-7-3-5-9-13-17-27-47-75(101)102)71(97)58-61(80(108)109)38-30-34-55-91-79(107)68(87)44-32-36-56-92-78(106)66(85)42-23-19-22-39-63(94)50-51-69(82(112)113)93-74(100)46-26-16-12-8-4-6-10-14-18-28-48-76(103)104/h60-62,65-69H,3-59,84-88H2,1-2H3,(H,89,99)(H,90,105)(H,91,107)(H,92,106)(H,93,100)(H,101,102)(H,103,104)(H,108,109)(H,110,111)(H,112,113)/t60-,61-,62-,65+,66+,67+,68+,69+/m1/s1.
What are the key properties of (2R)-2-[3-[[(5S,12S)-5,12-diamino-13-[[(5R,8R)-12-[[(2S)-2-amino-6-[[(2S,11S)-2-amino-11-carboxy-11-(13-carboxytridecanoylamino)-8-oxoundecanoyl]amino]hexanoyl]amino]-5-(3-amino-3-methyl-2-oxobutyl)-8-carboxy-6-oxododecyl]amino]-6,13-dioxotridecyl]amino]-3-oxopropyl]-4-oxoheptadecanedioic acid?
(2R)-2-[3-[[(5S,12S)-5,12-diamino-13-[[(5R,8R)-12-[[(2S)-2-amino-6-[[(2S,11S)-2-amino-11-carboxy-11-(13-carboxytridecanoylamino)-8-oxoundecanoyl]amino]hexanoyl]amino]-5-(3-amino-3-methyl-2-oxobutyl)-8-carboxy-6-oxododecyl]amino]-6,13-dioxotridecyl]amino]-3-oxopropyl]-4-oxoheptadecanedioic acid has a molecular weight of 1606.15 g/mol, XLogP of 9.77, 80 rotatable bonds, 15 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-[[(5S,12S)-5,12-diamino-13-[[(5R,8R)-12-[[(2S)-2-amino-6-[[(2S,11S)-2-amino-11-carboxy-11-(13-carboxytridecanoylamino)-8-oxoundecanoyl]amino]hexanoyl]amino]-5-(3-amino-3-methyl-2-oxobutyl)-8-carboxy-6-oxododecyl]amino]-6,13-dioxotridecyl]amino]-3-oxopropyl]-4-oxoheptadecanedioic acid is sourced from PubChem (CID 160793848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).