(3R,4S)-7-[[(1S)-4-[[(1S)-4-[2-[4-[[5-(aminomethyl)furan-3-yl]methoxy]phenyl]ethylamino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-7-oxoheptane-1,3,4-tricarboxylic acid

C34H44N4O15 — CID 5459984

IUPAC(3R,4S)-7-[[(1S)-4-[[(1S)-4-[2-[4-[[5-(aminomethyl)furan-3-yl]methoxy]phenyl]ethylamino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-7-oxoheptane-1,3,4-tricarboxylic acid
SMILESNCc1cc(COc2ccc(CCNC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CC[C@H](C(=O)O)C(CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)cc2)co1
InChIInChI=1S/C34H44N4O15/c35-16-22-15-20(18-53-22)17-52-21-3-1-19(2-4-21)13-14-36-27(39)10-7-25(33(48)49)38-29(41)11-8-26(34(50)51)37-28(40)9-5-23(31(44)45)24(32(46)47)6-12-30(42)43/h1-4,15,18,23-26H,5-14,16-17,35H2,(H,36,39)(H,37,40)(H,38,41)(H,42,43)(H,44,45)(H,46,47)(H,48,49)(H,50,51)/t23-,24?,25-,26-/m0/s1
InChIKeyCKRUWFDORAQSRC-AWMNRUSDSA-N
MW748.74 g/mol
LogP0.72
Rot. Bonds26

About (3R,4S)-7-[[(1S)-4-[[(1S)-4-[2-[4-[[5-(aminomethyl)furan-3-yl]methoxy]phenyl]ethylamino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-7-oxoheptane-1,3,4-tricarboxylic acid

(3R,4S)-7-[[(1S)-4-[[(1S)-4-[2-[4-[[5-(aminomethyl)furan-3-yl]methoxy]phenyl]ethylamino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-7-oxoheptane-1,3,4-tricarboxylic acid (PubChem CID 5459984) has the molecular formula C34H44N4O15 and a molecular weight of 748.74 g/mol. Its IUPAC name is (3R,4S)-7-[[(1S)-4-[[(1S)-4-[2-[4-[[5-(aminomethyl)furan-3-yl]methoxy]phenyl]ethylamino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-7-oxoheptane-1,3,4-tricarboxylic acid.

Molecular Properties

Compound Name(3R,4S)-7-[[(1S)-4-[[(1S)-4-[2-[4-[[5-(aminomethyl)furan-3-yl]methoxy]phenyl]ethylamino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-7-oxoheptane-1,3,4-tricarboxylic acid
PubChem CID5459984
Molecular FormulaC34H44N4O15
Molecular Weight748.74 g/mol
Exact Mass748.28
IUPAC Name(3R,4S)-7-[[(1S)-4-[[(1S)-4-[2-[4-[[5-(aminomethyl)furan-3-yl]methoxy]phenyl]ethylamino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-7-oxoheptane-1,3,4-tricarboxylic acid
SMILESNCc1cc(COc2ccc(CCNC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CC[C@H](C(=O)O)C(CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)cc2)co1
InChIInChI=1S/C34H44N4O15/c35-16-22-15-20(18-53-22)17-52-21-3-1-19(2-4-21)13-14-36-27(39)10-7-25(33(48)49)38-29(41)11-8-26(34(50)51)37-28(40)9-5-23(31(44)45)24(32(46)47)6-12-30(42)43/h1-4,15,18,23-26H,5-14,16-17,35H2,(H,36,39)(H,37,40)(H,38,41)(H,42,43)(H,44,45)(H,46,47)(H,48,49)(H,50,51)/t23-,24?,25-,26-/m0/s1
InChIKeyCKRUWFDORAQSRC-AWMNRUSDSA-N
XLogP0.72
TPSA322.19 Ų
H-Bond Donors9
H-Bond Acceptors11
Rotatable Bonds26
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500748.74
LogP ≤ 50.72
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1011

Analyze (3R,4S)-7-[[(1S)-4-[[(1S)-4-[2-[4-[[5-(aminomethyl)furan-3-yl]methoxy]phenyl]ethylamino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-7-oxoheptane-1,3,4-tricarboxylic acid with MolForge

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Related Compounds

2-(Furan-2-carboxamido)-3-(4-hydroxyphenyl)propanoic acid
CID 565567
Methyl 2-[3-(furan-2-yl)propanoylamino]-3-(4-hydroxyphenyl)propanoate
CID 16331467
furfuryl-Gly-Gln-Cha-Asp-Leu-Phe-OH
CID 166634926
Methyl 2-[3-(furan-2-carbonylamino)propanoylamino]-3-(4-hydroxyphenyl)propanoate
CID 16344557
3-(4-Ethoxy-phenyl)-3-[(furan-2-carbonyl)-amino]-propionic acid
CID 3124261
2-[(Furan-2-carbonyl)-amino]-3-phenyl-propionic acid
CID 3131249
3-[(Furan-2-carbonyl)-amino]-3-(4-methoxy-phenyl)-propionic acid
CID 3120999
(4-{4-[2-(gamma-L-glutamylamino)ethyl]phenoxymethyl}furan-2-yl)methanamine(1+)
CID 25203167
Methanofuranate(4-)
CID 49792001
7-[[4-[[4-[2-[4-[[5-(Aminomethyl)furan-3-yl]methoxy]phenyl]ethylamino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-7-oxoheptane-1,3,4-tricarboxylic acid
CID 879
CID 21122601
CID 21122601
(4-(4-(2-(gamma-L-glutamylamino)ethyl)phenoxymethyl)furan-2-yl)methanamine
CID 25203168

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-7-[[(1S)-4-[[(1S)-4-[2-[4-[[5-(aminomethyl)furan-3-yl]methoxy]phenyl]ethylamino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-7-oxoheptane-1,3,4-tricarboxylic acid?
The IUPAC name of (3R,4S)-7-[[(1S)-4-[[(1S)-4-[2-[4-[[5-(aminomethyl)furan-3-yl]methoxy]phenyl]ethylamino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-7-oxoheptane-1,3,4-tricarboxylic acid (CID 5459984) is (3R,4S)-7-[[(1S)-4-[[(1S)-4-[2-[4-[[5-(aminomethyl)furan-3-yl]methoxy]phenyl]ethylamino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-7-oxoheptane-1,3,4-tricarboxylic acid.
What is the SMILES notation for (3R,4S)-7-[[(1S)-4-[[(1S)-4-[2-[4-[[5-(aminomethyl)furan-3-yl]methoxy]phenyl]ethylamino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-7-oxoheptane-1,3,4-tricarboxylic acid?
The canonical SMILES for (3R,4S)-7-[[(1S)-4-[[(1S)-4-[2-[4-[[5-(aminomethyl)furan-3-yl]methoxy]phenyl]ethylamino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-7-oxoheptane-1,3,4-tricarboxylic acid is NCc1cc(COc2ccc(CCNC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CC[C@H](C(=O)O)C(CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)cc2)co1.
What is the InChIKey of (3R,4S)-7-[[(1S)-4-[[(1S)-4-[2-[4-[[5-(aminomethyl)furan-3-yl]methoxy]phenyl]ethylamino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-7-oxoheptane-1,3,4-tricarboxylic acid?
The InChIKey is CKRUWFDORAQSRC-AWMNRUSDSA-N. The full InChI is InChI=1S/C34H44N4O15/c35-16-22-15-20(18-53-22)17-52-21-3-1-19(2-4-21)13-14-36-27(39)10-7-25(33(48)49)38-29(41)11-8-26(34(50)51)37-28(40)9-5-23(31(44)45)24(32(46)47)6-12-30(42)43/h1-4,15,18,23-26H,5-14,16-17,35H2,(H,36,39)(H,37,40)(H,38,41)(H,42,43)(H,44,45)(H,46,47)(H,48,49)(H,50,51)/t23-,24?,25-,26-/m0/s1.
What are the key properties of (3R,4S)-7-[[(1S)-4-[[(1S)-4-[2-[4-[[5-(aminomethyl)furan-3-yl]methoxy]phenyl]ethylamino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-7-oxoheptane-1,3,4-tricarboxylic acid?
(3R,4S)-7-[[(1S)-4-[[(1S)-4-[2-[4-[[5-(aminomethyl)furan-3-yl]methoxy]phenyl]ethylamino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-7-oxoheptane-1,3,4-tricarboxylic acid has a molecular weight of 748.74 g/mol, XLogP of 0.72, 26 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-7-[[(1S)-4-[[(1S)-4-[2-[4-[[5-(aminomethyl)furan-3-yl]methoxy]phenyl]ethylamino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-7-oxoheptane-1,3,4-tricarboxylic acid is sourced from PubChem (CID 5459984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).