(2R,7S)-2-[3-[[(5S)-5-[[3-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methyl-2-oxobutyl]amino]-6-oxoheptyl]amino]-3-oxopropyl]-7-[[2-[2-[5-[2-[2-[[(4S)-4-carboxy-4-(17-carboxyheptadecanoylamino)butanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]-4-oxooctanedioic acid

C65H109N9O21 — CID 158616976

IUPAC(2R,7S)-2-[3-[[(5S)-5-[[3-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methyl-2-oxobutyl]amino]-6-oxoheptyl]amino]-3-oxopropyl]-7-[[2-[2-[5-[2-[2-[[(4S)-4-carboxy-4-(17-carboxyheptadecanoylamino)butanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]-4-oxooctanedioic acid
SMILESCC(=O)[C@H](CCCCNC(=O)CCC(CC(=O)CC[C@H](NC(=O)COCCOCCCC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O)C(=O)O)NCC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1cnc[nH]1
InChIInChI=1S/C65H109N9O21/c1-46(75)52(70-42-55(78)65(2,3)74-61(85)51(66)40-48-41-67-45-71-48)22-18-19-31-68-56(79)29-25-47(62(86)87)39-49(76)26-27-53(63(88)89)73-59(82)44-95-38-35-92-33-20-21-50(77)43-94-37-36-93-34-32-69-57(80)30-28-54(64(90)91)72-58(81)23-16-14-12-10-8-6-4-5-7-9-11-13-15-17-24-60(83)84/h41,45,47,51-54,70H,4-40,42-44,66H2,1-3H3,(H,67,71)(H,68,79)(H,69,80)(H,72,81)(H,73,82)(H,74,85)(H,83,84)(H,86,87)(H,88,89)(H,90,91)/t47?,51-,52-,53-,54-/m0/s1
InChIKeyHXMZHYWOLUYCBY-HSAMEZTNSA-N
MW1352.63 g/mol
LogP3.57
Rot. Bonds64

About (2R,7S)-2-[3-[[(5S)-5-[[3-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methyl-2-oxobutyl]amino]-6-oxoheptyl]amino]-3-oxopropyl]-7-[[2-[2-[5-[2-[2-[[(4S)-4-carboxy-4-(17-carboxyheptadecanoylamino)butanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]-4-oxooctanedioic acid

(2R,7S)-2-[3-[[(5S)-5-[[3-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methyl-2-oxobutyl]amino]-6-oxoheptyl]amino]-3-oxopropyl]-7-[[2-[2-[5-[2-[2-[[(4S)-4-carboxy-4-(17-carboxyheptadecanoylamino)butanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]-4-oxooctanedioic acid (PubChem CID 158616976) has the molecular formula C65H109N9O21 and a molecular weight of 1352.63 g/mol. Its IUPAC name is (2R,7S)-2-[3-[[(5S)-5-[[3-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methyl-2-oxobutyl]amino]-6-oxoheptyl]amino]-3-oxopropyl]-7-[[2-[2-[5-[2-[2-[[(4S)-4-carboxy-4-(17-carboxyheptadecanoylamino)butanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]-4-oxooctanedioic acid.

Molecular Properties

Compound Name(2R,7S)-2-[3-[[(5S)-5-[[3-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methyl-2-oxobutyl]amino]-6-oxoheptyl]amino]-3-oxopropyl]-7-[[2-[2-[5-[2-[2-[[(4S)-4-carboxy-4-(17-carboxyheptadecanoylamino)butanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]-4-oxooctanedioic acid
PubChem CID158616976
Molecular FormulaC65H109N9O21
Molecular Weight1352.63 g/mol
Exact Mass1351.77
IUPAC Name(2R,7S)-2-[3-[[(5S)-5-[[3-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methyl-2-oxobutyl]amino]-6-oxoheptyl]amino]-3-oxopropyl]-7-[[2-[2-[5-[2-[2-[[(4S)-4-carboxy-4-(17-carboxyheptadecanoylamino)butanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]-4-oxooctanedioic acid
SMILESCC(=O)[C@H](CCCCNC(=O)CCC(CC(=O)CC[C@H](NC(=O)COCCOCCCC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O)C(=O)O)NCC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1cnc[nH]1
InChIInChI=1S/C65H109N9O21/c1-46(75)52(70-42-55(78)65(2,3)74-61(85)51(66)40-48-41-67-45-71-48)22-18-19-31-68-56(79)29-25-47(62(86)87)39-49(76)26-27-53(63(88)89)73-59(82)44-95-38-35-92-33-20-21-50(77)43-94-37-36-93-34-32-69-57(80)30-28-54(64(90)91)72-58(81)23-16-14-12-10-8-6-4-5-7-9-11-13-15-17-24-60(83)84/h41,45,47,51-54,70H,4-40,42-44,66H2,1-3H3,(H,67,71)(H,68,79)(H,69,80)(H,72,81)(H,73,82)(H,74,85)(H,83,84)(H,86,87)(H,88,89)(H,90,91)/t47?,51-,52-,53-,54-/m0/s1
InChIKeyHXMZHYWOLUYCBY-HSAMEZTNSA-N
XLogP3.57
TPSA466.63 Ų
H-Bond Donors12
H-Bond Acceptors20
Rotatable Bonds64
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001352.63
LogP ≤ 53.57
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze (2R,7S)-2-[3-[[(5S)-5-[[3-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methyl-2-oxobutyl]amino]-6-oxoheptyl]amino]-3-oxopropyl]-7-[[2-[2-[5-[2-[2-[[(4S)-4-carboxy-4-(17-carboxyheptadecanoylamino)butanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]-4-oxooctanedioic acid with MolForge

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Launch Full Analysis

Related Compounds

(2R)-5-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-2-[4-[[2-[2-[2-[[2-[2-[2-[[4-carboxy-4-(nonanoylamino)butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]butyl]-5-methyl-4-oxohexanoic acid;molecular hydrogen;undecane
CID 160840763
(2R)-5-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-2-[4-[[2-[2-[2-[[2-[2-[2-[[(4S)-4-carboxy-4-(heptanoylamino)butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]butyl]-5-methyl-4-oxohexanoic acid
CID 71171448
(2R)-5-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-2-[4-[[2-[2-[2-[[(4S)-4-carboxy-4-(hexadecanoylamino)butanoyl]amino]ethoxy]ethoxy]acetyl]amino]butyl]-5-methyl-4-oxohexanoic acid
CID 71171452
(2R,7S)-2-[3-[[(5S)-5-[[(3S)-3-amino-4-(1H-imidazol-5-yl)-2-oxobutyl]amino]-7-hydroxy-6-oxoheptyl]amino]-3-oxopropyl]-7-[[2-[2-[(7S)-7-carboxy-7-(17-carboxyheptadecanoylamino)-4-oxoheptoxy]ethoxy]acetyl]amino]-4-oxooctanedioic acid
CID 147024267
(2R)-2-[3-[3-[2-[2-[3-[[2-[2-[[(5S,9R)-5-[[(6S)-6-amino-7-(1H-imidazol-5-yl)-3,3-dimethyl-2,5-dioxoheptyl]amino]-9-carboxy-13-[[2-[6-[2-[2-[(8S)-8-carboxy-8-(19-carboxynonadecanoylamino)-5-oxooctoxy]ethoxy]ethoxy]-2-oxohexoxy]acetyl]amino]-6-oxotridecyl]amino]-2-oxoethoxy]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-3-oxopropyl]-4-oxotricosanedioic acid
CID 149262342
14-[[(1S)-7-[2-[2-[2-[2-[5-[2-[2-[[(5S)-5-[[(2R,9S)-9-amino-2-[4-[[2-[2-[2-[[2-[2-[5-[2-[2-[[(4S)-4-carboxy-4-(13-carboxytridecanoylamino)butanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]butyl]-10-(1H-imidazol-5-yl)-6,6-dimethyl-5,8-dioxodecanoyl]amino]-5-carboxypentyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-14-oxotetradecanoic acid
CID 158686538
(2S)-5-[[(5R,9S)-9-amino-5-[[(2R)-1-carboxy-2-hydroxypropyl]carbamoyl]-10-(1H-imidazol-5-yl)-8-oxodecyl]amino]-2-[[2-[2-[5-(2-ethoxyethoxy)-4-oxopentoxy]ethoxy]acetyl]amino]-5-oxopentanoic acid;(2R,7S)-7-(17-carboxyheptadecanoylamino)-2-[3-(ethylamino)-3-oxopropyl]-4-oxooctanedioic acid
CID 160749260
(5R)-8-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[4-[[2-[2-[2-[[(4S)-4-carboxy-4-(heptanoylamino)butanoyl]amino]ethoxy]ethoxy]acetyl]amino]butyl]-8-methyl-4,7-dioxononanoic acid;molecular hydrogen;undecane
CID 160860681
(2S)-2-[[3-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methyl-2-oxobutyl]amino]-6-[[2-[2-[2-[[2-[2-[2-(octadecanoylamino)ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]hexanoic acid
CID 88995103
(2R,7S)-2-[3-[2-[2-[5-[2-[2-[[(5S,8R)-5-[[(6S)-6-amino-7-(1H-imidazol-5-yl)-3,3-dimethyl-2,5-dioxoheptyl]amino]-8-carboxy-12-[[2-[2-[2-[[2-[2-[(7S)-7-carboxy-7-[[(4R)-4-carboxy-16-(4-carboxyphenoxy)-6-oxohexadecanoyl]amino]-4-oxoheptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-6-oxododecyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-7-[11-(4-carboxyphenoxy)undecanoylamino]-4-oxooctanedioic acid
CID 159117718
(2R,7S)-2-[3-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[2-[[(5R)-5-carboxy-10-(1H-imidazol-5-yl)-8-oxodecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-3-oxopropyl]-7-(17-carboxyheptadecanoylamino)-4-oxooctanedioic acid
CID 159296964
(2R,7S)-7-(17-carboxyheptadecanoylamino)-2-[3-[2-[2-[5-[2-[2-[[(1S)-1-carboxy-4-[[(5R)-5-(2-hydroxyacetyl)-10-(1H-imidazol-5-yl)-8-oxodecyl]amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxooctanedioic acid
CID 160741671

Frequently Asked Questions

What is the IUPAC name of (2R,7S)-2-[3-[[(5S)-5-[[3-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methyl-2-oxobutyl]amino]-6-oxoheptyl]amino]-3-oxopropyl]-7-[[2-[2-[5-[2-[2-[[(4S)-4-carboxy-4-(17-carboxyheptadecanoylamino)butanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]-4-oxooctanedioic acid?
The IUPAC name of (2R,7S)-2-[3-[[(5S)-5-[[3-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methyl-2-oxobutyl]amino]-6-oxoheptyl]amino]-3-oxopropyl]-7-[[2-[2-[5-[2-[2-[[(4S)-4-carboxy-4-(17-carboxyheptadecanoylamino)butanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]-4-oxooctanedioic acid (CID 158616976) is (2R,7S)-2-[3-[[(5S)-5-[[3-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methyl-2-oxobutyl]amino]-6-oxoheptyl]amino]-3-oxopropyl]-7-[[2-[2-[5-[2-[2-[[(4S)-4-carboxy-4-(17-carboxyheptadecanoylamino)butanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]-4-oxooctanedioic acid.
What is the SMILES notation for (2R,7S)-2-[3-[[(5S)-5-[[3-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methyl-2-oxobutyl]amino]-6-oxoheptyl]amino]-3-oxopropyl]-7-[[2-[2-[5-[2-[2-[[(4S)-4-carboxy-4-(17-carboxyheptadecanoylamino)butanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]-4-oxooctanedioic acid?
The canonical SMILES for (2R,7S)-2-[3-[[(5S)-5-[[3-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methyl-2-oxobutyl]amino]-6-oxoheptyl]amino]-3-oxopropyl]-7-[[2-[2-[5-[2-[2-[[(4S)-4-carboxy-4-(17-carboxyheptadecanoylamino)butanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]-4-oxooctanedioic acid is CC(=O)[C@H](CCCCNC(=O)CCC(CC(=O)CC[C@H](NC(=O)COCCOCCCC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O)C(=O)O)NCC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1cnc[nH]1.
What is the InChIKey of (2R,7S)-2-[3-[[(5S)-5-[[3-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methyl-2-oxobutyl]amino]-6-oxoheptyl]amino]-3-oxopropyl]-7-[[2-[2-[5-[2-[2-[[(4S)-4-carboxy-4-(17-carboxyheptadecanoylamino)butanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]-4-oxooctanedioic acid?
The InChIKey is HXMZHYWOLUYCBY-HSAMEZTNSA-N. The full InChI is InChI=1S/C65H109N9O21/c1-46(75)52(70-42-55(78)65(2,3)74-61(85)51(66)40-48-41-67-45-71-48)22-18-19-31-68-56(79)29-25-47(62(86)87)39-49(76)26-27-53(63(88)89)73-59(82)44-95-38-35-92-33-20-21-50(77)43-94-37-36-93-34-32-69-57(80)30-28-54(64(90)91)72-58(81)23-16-14-12-10-8-6-4-5-7-9-11-13-15-17-24-60(83)84/h41,45,47,51-54,70H,4-40,42-44,66H2,1-3H3,(H,67,71)(H,68,79)(H,69,80)(H,72,81)(H,73,82)(H,74,85)(H,83,84)(H,86,87)(H,88,89)(H,90,91)/t47?,51-,52-,53-,54-/m0/s1.
What are the key properties of (2R,7S)-2-[3-[[(5S)-5-[[3-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methyl-2-oxobutyl]amino]-6-oxoheptyl]amino]-3-oxopropyl]-7-[[2-[2-[5-[2-[2-[[(4S)-4-carboxy-4-(17-carboxyheptadecanoylamino)butanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]-4-oxooctanedioic acid?
(2R,7S)-2-[3-[[(5S)-5-[[3-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methyl-2-oxobutyl]amino]-6-oxoheptyl]amino]-3-oxopropyl]-7-[[2-[2-[5-[2-[2-[[(4S)-4-carboxy-4-(17-carboxyheptadecanoylamino)butanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]-4-oxooctanedioic acid has a molecular weight of 1352.63 g/mol, XLogP of 3.57, 64 rotatable bonds, 12 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,7S)-2-[3-[[(5S)-5-[[3-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methyl-2-oxobutyl]amino]-6-oxoheptyl]amino]-3-oxopropyl]-7-[[2-[2-[5-[2-[2-[[(4S)-4-carboxy-4-(17-carboxyheptadecanoylamino)butanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]-4-oxooctanedioic acid is sourced from PubChem (CID 158616976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).