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 21122601

IUPAC7-[[(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)CCC(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-HDLCADABSA-N
MW748.74 g/mol
LogP0.72
Rot. Bonds26

About 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

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 21122601) has the molecular formula C34H44N4O15 and a molecular weight of 748.74 g/mol. Its IUPAC name is 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 Name7-[[(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 CID21122601
Molecular FormulaC34H44N4O15
Molecular Weight748.74 g/mol
Exact Mass748.28
IUPAC Name7-[[(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)CCC(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-HDLCADABSA-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 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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Frequently Asked Questions

What is the IUPAC name of 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 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 21122601) is 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 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 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)CCC(C(=O)O)C(CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)cc2)co1.
What is the InChIKey of 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-HDLCADABSA-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 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?
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 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 21122601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).